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132622-66-3 molecular structure
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(2S,4S)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

ChemBase ID: 52600
Molecular Formular: C10H18N2O4
Molecular Mass: 230.26092
Monoisotopic Mass: 230.12665707
SMILES and InChIs

SMILES:
[C@H]1(C[C@@H](CN1C(=O)OC(C)(C)C)N)C(=O)O
Canonical SMILES:
N[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5,11H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
InChIKey:
WDWRIVZIPSHUOR-BQBZGAKWSA-N

Cite this record

CBID:52600 http://www.chembase.cn/molecule-52600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-amino-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S,4S)-4-amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
Synonyms
(2S,4S)-4-Amino-1-(tert-butoxycarbonyl)-pyrrolidine-2-carboxylic acid
(2S,4S)-1-Boc-4-Aminopyrrolidine-2-carboxylic acid
CAS Number
132622-66-3
MDL Number
MFCD03427029
PubChem SID
162057363
PubChem CID
14842624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14842624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6578012  H Acceptors
H Donor LogD (pH = 5.5) -2.3361487 
LogD (pH = 7.4) -2.3353326  Log P -2.3328388 
Molar Refractivity 56.0348 cm3 Polarizability 22.460443 Å3
Polar Surface Area 92.86 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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