(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid

C21H22ClNO3 — CID 67261304

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H22ClNO3/c22-17-11-5-4-10-16(17)18-13-14-19(21(25)26)23(18)20(24)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18-19H,6,9,12-14H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyUACORDJBPVKALY-MOPGFXCFSA-N
MW371.86 g/mol
LogP4.48
Rot. Bonds6

About (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67261304) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID67261304
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H22ClNO3/c22-17-11-5-4-10-16(17)18-13-14-19(21(25)26)23(18)20(24)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18-19H,6,9,12-14H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyUACORDJBPVKALY-MOPGFXCFSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
2-(2-Chlorophenyl)-1-cyclohexyl-6-oxopiperidine-3-carboxylic acid
CID 2803155
(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001
(2S,5R)-5-(2-chlorophenyl)-1-(2''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257334
(2S,5R)-5-(2-chlorophenyl)-1-(2-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257754
(2S,5R)-5-(2-chlorophenyl)-1-(2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67260878
(2S,5R)-5-(2-chlorophenyl)-1-(2'',4''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225382
(2S,5R)-5-(2-chlorophenyl)-1-(4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225507
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid (CID 67261304) is (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)CCCc1ccccc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UACORDJBPVKALY-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-17-11-5-4-10-16(17)18-13-14-19(21(25)26)23(18)20(24)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18-19H,6,9,12-14H2,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 371.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67261304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).