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151907-79-8 molecular structure
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(1R,4R)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid

ChemBase ID: 90069
Molecular Formular: C11H17NO4
Molecular Mass: 227.25698
Monoisotopic Mass: 227.11575803
SMILES and InChIs

SMILES:
N([C@@H]1C[C@H](C=C1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1C=C[C@@H](C1)C(=O)O
InChI:
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKey:
WOUNTSATDZJBLP-YUMQZZPRSA-N

Cite this record

CBID:90069 http://www.chembase.cn/molecule-90069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid
IUPAC Traditional name
(1R,4R)-4-[(tert-butoxycarbonyl)amino]cyclopent-2-ene-1-carboxylic acid
Synonyms
(1S,4R)-(-)-4-(tert-Butoxycarbonyl)Aminocyclopent-2-ene-1-carboxylic acid
(1S,4R)-(-)-4-Aminocyclopent-2-ene-1-carboxylic acid, N-BOC protected
(1R,4R)-4-(Boc-amino)cyclopent-2-enecarboxylic acid
CAS Number
151907-79-8
298716-03-7
MDL Number
MFCD00211288
PubChem SID
162076924
PubChem CID
7168126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7168126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.369589  H Acceptors
H Donor LogD (pH = 5.5) 0.07835983 
LogD (pH = 7.4) -1.6731874  Log P 1.2380707 
Molar Refractivity 58.4075 cm3 Polarizability 22.50623 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Air Sensitive/Store under inert gas expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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