Home > Compound List > Compound details
628725-28-0 molecular structure
click picture or here to close

(3R,4S)-1-benzyl-4-{[(tert-butoxy)carbonyl]amino}pyrrolidine-3-carboxylic acid

ChemBase ID: 102014
Molecular Formular: C17H24N2O4
Molecular Mass: 320.38346
Monoisotopic Mass: 320.17360726
SMILES and InChIs

SMILES:
[C@H]1(CN(C[C@H]1C(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-14-11-19(10-13(14)15(20)21)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-,14-/m1/s1
InChIKey:
XQJFVIAIJBWDBL-ZIAGYGMSSA-N

Cite this record

CBID:102014 http://www.chembase.cn/molecule-102014.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-1-benzyl-4-{[(tert-butoxy)carbonyl]amino}pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R,4S)-1-benzyl-4-[(tert-butoxycarbonyl)amino]pyrrolidine-3-carboxylic acid
Synonyms
trans-racemic-1-Benzyl-4-tert-butoxycarbonylamino-pyrrolidine-3-carboxylic acid
trans-racemic-1-Benzyl-4-tert-butoxycarbonylamino-pyrrolidine-3-carboxylic acid
CAS Number
628725-28-0
MDL Number
MFCD06658995
PubChem SID
162089529
PubChem CID
24229160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5346122  H Acceptors
H Donor LogD (pH = 5.5) -0.55541366 
LogD (pH = 7.4) -0.5880983  Log P -0.5538136 
Molar Refractivity 85.9656 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)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C17H24N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000057 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com
Legal Information
Product of Adesis

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle