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1260601-96-4 molecular structure
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tert-butyl N-[(3R,4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]carbamate

ChemBase ID: 799981
Molecular Formular: C15H21ClN2O2
Molecular Mass: 296.79244
Monoisotopic Mass: 296.1291556
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1cc(ccc1)Cl
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1c1cccc(c1)Cl
InChI:
InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-12(13)10-5-4-6-11(16)7-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKey:
ZWEBXFPIYOALSC-OLZOCXBDSA-N

Cite this record

CBID:799981 http://www.chembase.cn/molecule-799981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3R,4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3R,4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]carbamate
Synonyms
tert-butyl (3R,4S)-4-(3-chlorophenyl)pyrrolidin-3-ylcarbamate
CAS Number
1260601-96-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15368 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15368 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.749873  H Acceptors
H Donor LogD (pH = 5.5) -0.5511509 
LogD (pH = 7.4) 0.15473126  Log P 2.6676092 
Molar Refractivity 79.399 cm3 Polarizability 31.46941 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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