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1027511-74-5 molecular structure
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1-benzyl-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-3-carboxylic acid

ChemBase ID: 52619
Molecular Formular: C17H24N2O4
Molecular Mass: 320.38346
Monoisotopic Mass: 320.17360726
SMILES and InChIs

SMILES:
N1(CC(CC1)(C(=O)O)NC(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
O=C(NC1(CCN(C1)Cc1ccccc1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)18-17(14(20)21)9-10-19(12-17)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,18,22)(H,20,21)
InChIKey:
PXFJWKWTINVBAL-UHFFFAOYSA-N

Cite this record

CBID:52619 http://www.chembase.cn/molecule-52619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-benzyl-3-[(tert-butoxycarbonyl)amino]pyrrolidine-3-carboxylic acid
Synonyms
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine-3-carboxylic acid
CAS Number
1027511-74-5
MDL Number
MFCD09838930
PubChem SID
162057382
PubChem CID
45074507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45074507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.066876  H Acceptors
H Donor LogD (pH = 5.5) -0.46345466 
LogD (pH = 7.4) -0.49850413  Log P -0.46360666 
Molar Refractivity 86.1145 cm3 Polarizability 33.81207 Å3
Polar Surface Area 78.87 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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