-
(1s,4s)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
-
ChemBase ID:
38479
-
Molecular Formular:
C12H21NO4
-
Molecular Mass:
243.29944
-
Monoisotopic Mass:
243.14705816
-
SMILES and InChIs
SMILES:
C1C[C@@H](CC[C@@H]1NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](CC1)C(=O)O
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+
InChIKey:
KXMRDHPZQHAXML-DTORHVGOSA-N
-
Cite this record
CBID:38479 http://www.chembase.cn/molecule-38479.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1s,4s)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
|
|
|
IUPAC Traditional name
|
(1s,4s)-4-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
|
|
|
Synonyms
|
cis-4-(Boc-amino)cyclohexanecarboxylic acid
|
Boc-cis-4-aminocyclohexane-1-carboxylic acid
|
顺式-4-(Boc-氨基)环己烷羧酸
|
|
|
CAS Number
|
|
MDL Number
|
MFCD03453262
|
MFCD01862294
|
|
|
Beilstein Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.9253504
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.30738303
|
LogD (pH = 7.4)
|
-1.3116564
|
Log P
|
1.8886535
|
Molar Refractivity
|
62.0459 cm3
|
Polarizability
|
24.582556 Å3
|
Polar Surface Area
|
75.63 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PATENTS
PATENTS
PubChem Patent
Google Patent