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148257-14-1 molecular structure
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(1R,2S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

ChemBase ID: 310040
Molecular Formular: C12H17NO5
Molecular Mass: 255.26708
Monoisotopic Mass: 255.11067265
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@H]2O[C@@H]1C=C2)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)O2
InChI:
InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9-7-5-4-6(17-7)8(9)10(14)15/h4-9H,1-3H3,(H,13,16)(H,14,15)/t6-,7+,8-,9+/m1/s1
InChIKey:
BDISLHPIKVZWDN-XAVMHZPKSA-N

Cite this record

CBID:310040 http://www.chembase.cn/molecule-310040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3R,4S)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
IUPAC Traditional name
(1R,2S,3R,4S)-3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Synonyms
rac-(1R,2S,3R,4S)-3-[(tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CAS Number
148257-14-1
MDL Number
MFCD07783749

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4046366 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.50789666  LogD (pH = 7.4) -2.2110267 
Log P 0.8504432  Molar Refractivity 62.0674 cm3
Polarizability 24.368196 Å3 Polar Surface Area 84.86 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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