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261165-05-3 molecular structure
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(1R,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

ChemBase ID: 77339
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
O=C([C@@H]1CC[C@H](C1)NC(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CC[C@H](C1)C(=O)O
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m1/s1
InChIKey:
RNJQBGXOSAQQDG-HTQZYQBOSA-N

Cite this record

CBID:77339 http://www.chembase.cn/molecule-77339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
IUPAC Traditional name
(1R,3R)-3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
Synonyms
(1S,3R)-(+)-3-[(tert-Butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
(1S,3R)-(+)-3-Aminocyclopentane-1-carboxylic acid, N-BOC protected
(1R,3R)-3-((tert-Butoxycarbonyl)aMino)cyclopentanecarboxylic acid
CAS Number
261165-05-3
489446-85-7
MDL Number
MFCD01320857
PubChem SID
162042212
PubChem CID
1512527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1512527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.478376  H Acceptors
H Donor LogD (pH = 5.5) 0.38433668 
LogD (pH = 7.4) -1.3822997  Log P 1.4440849 
Molar Refractivity 57.4449 cm3 Polarizability 22.755922 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 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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