(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

C18H16ClNO3 — CID 166330987

IUPAC(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H16ClNO3/c19-14-8-4-7-13(9-14)17(21)20-10-15(16(11-20)18(22)23)12-5-2-1-3-6-12/h1-9,15-16H,10-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyAZMQYTZMWKIKIK-JKSUJKDBSA-N
MW329.78 g/mol
LogP3.28
Rot. Bonds3

About (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 166330987) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID166330987
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H16ClNO3/c19-14-8-4-7-13(9-14)17(21)20-10-15(16(11-20)18(22)23)12-5-2-1-3-6-12/h1-9,15-16H,10-11H2,(H,22,23)/t15-,16+/m0/s1
InChIKeyAZMQYTZMWKIKIK-JKSUJKDBSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 42680151
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
CID 102020263
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
1-(3-chlorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42827096
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 166330987) is (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is AZMQYTZMWKIKIK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-14-8-4-7-13(9-14)17(21)20-10-15(16(11-20)18(22)23)12-5-2-1-3-6-12/h1-9,15-16H,10-11H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 329.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166330987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).