(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

C20H20ClNO3 — CID 67257378

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)CCc1ccccc1
InChIInChI=1S/C20H20ClNO3/c21-16-9-5-4-8-15(16)17-11-12-18(20(24)25)22(17)19(23)13-10-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2,(H,24,25)/t17-,18+/m1/s1
InChIKeyLKPRKBUVLZMGQI-MSOLQXFVSA-N
MW357.84 g/mol
LogP4.09
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67257378) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID67257378
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)CCc1ccccc1
InChIInChI=1S/C20H20ClNO3/c21-16-9-5-4-8-15(16)17-11-12-18(20(24)25)22(17)19(23)13-10-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2,(H,24,25)/t17-,18+/m1/s1
InChIKeyLKPRKBUVLZMGQI-MSOLQXFVSA-N
XLogP4.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.09
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-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid (CID 67257378) is (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)CCc1ccccc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LKPRKBUVLZMGQI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20ClNO3/c21-16-9-5-4-8-15(16)17-11-12-18(20(24)25)22(17)19(23)13-10-14-6-2-1-3-7-14/h1-9,17-18H,10-13H2,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 357.84 g/mol, XLogP of 4.09, 5 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-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).