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(2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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ChemBase ID:
280133
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Molecular Formular:
C16H17NO4
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Molecular Mass:
287.31048
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Monoisotopic Mass:
287.11575803
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H](C2C=CC1C2)NC(=O)OCc1ccccc1)C(=O)O
Canonical SMILES:
O=C(N[C@@H]1C2C=CC([C@H]1C(=O)O)C2)OCc1ccccc1
InChI:
InChI=1S/C16H17NO4/c18-15(19)13-11-6-7-12(8-11)14(13)17-16(20)21-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,20)(H,18,19)/t11?,12?,13-,14-/m1/s1
InChIKey:
DGRPAZJZBQTEPY-NWINJMCUSA-N
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Cite this record
CBID:280133 http://www.chembase.cn/molecule-280133.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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IUPAC Traditional name
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(2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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Synonyms
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(2R,3R)-3-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.1098657
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.69251955
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LogD (pH = 7.4)
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-0.9958612
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Log P
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2.0968502
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Molar Refractivity
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76.4325 cm3
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Polarizability
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29.480486 Å3
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Polar Surface Area
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75.63 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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2.607
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent