Molecule
ID:799981
General Information
Molecular Formula
C₁₅H₂₁ClN₂O₂
Molecular Mass
296.79244
Exact Mass
296.1291556
Charge
0
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
Canonic Smiles
O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1c1cccc(c1)Cl
Isomeric Smiles
N(C(=O)OC(C)(C)C)[C@H]1CNC[C@@H]1c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
13.749873
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.5511509
LogD (pH = 7.4)
0.15473126
Log P
2.6676092
Molar Refractivity
79.399
Polarizability
31.46941
Polar Surface Area
50.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Commercial Catalog
Names and Identifiers
Synonyms
tert-butyl (3R,4S)-4-(3-chlorophenyl)pyrrolidin-3-ylcarbamate
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
Registration numbers
CAS Number
Properties
Product Information
Purity
>97%ee
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity