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245115-25-7 molecular structure
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(1R,2R)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

ChemBase ID: 38429
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C1CC[C@H]([C@@H]1NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CCC[C@H]1C(=O)O
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m1/s1
InChIKey:
BUEPEVBYNBQNED-HTQZYQBOSA-N

Cite this record

CBID:38429 http://www.chembase.cn/molecule-38429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
IUPAC Traditional name
(1R,2R)-2-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
Synonyms
(1R,2R)-2-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid
(1R,2R)-Boc-Acpc
CAS Number
245115-25-7
MDL Number
MFCD04974223
PubChem SID
161001736
PubChem CID
1268161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.457254  H Acceptors
H Donor LogD (pH = 5.5) 0.5209839 
LogD (pH = 7.4) -1.2432277  Log P 1.5999924 
Molar Refractivity 57.2909 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
MSDS Link
Download expand Show data source
TSCA Listed
false 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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