(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

C18H19ClN2O — CID 46215955

IUPAC(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O/c19-15-8-6-14(7-9-15)16-11-20-12-17(16)18(22)21-10-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17+/m0/s1
InChIKeyHTELVOQXVYFOTE-DLBZAZTESA-N
MW314.82 g/mol
LogP2.96
Rot. Bonds4

About (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 46215955) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
PubChem CID46215955
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O/c19-15-8-6-14(7-9-15)16-11-20-12-17(16)18(22)21-10-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17+/m0/s1
InChIKeyHTELVOQXVYFOTE-DLBZAZTESA-N
XLogP2.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-N-[(4-chlorophenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 887980
(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 68794624
(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 138004449
cis-(1R,2S)-N-benzyl-2-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 96564457
(3S,4R)-N-[2-(5-chlorofuran-2-yl)ethyl]-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 68608519
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67231779
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-ol
CID 125117368
(3S,4R)-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 68609563
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 46215955) is (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide is O=C(NCc1ccccc1)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is HTELVOQXVYFOTE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-15-8-6-14(7-9-15)16-11-20-12-17(16)18(22)21-10-13-4-2-1-3-5-13/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 314.82 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46215955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).