(2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid

C25H21ClFNO4 — CID 67256464

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C25H21ClFNO4/c26-20-7-3-2-6-19(20)22-13-14-23(25(30)31)28(22)24(29)16-9-11-18(12-10-16)32-15-17-5-1-4-8-21(17)27/h1-12,22-23H,13-15H2,(H,30,31)/t22-,23+/m1/s1
InChIKeyHJDRHFAPWSNGBB-PKTZIBPZSA-N
MW453.90 g/mol
LogP5.49
Rot. Bonds6

About (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67256464) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67256464
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C25H21ClFNO4/c26-20-7-3-2-6-19(20)22-13-14-23(25(30)31)28(22)24(29)16-9-11-18(12-10-16)32-15-17-5-1-4-8-21(17)27/h1-12,22-23H,13-15H2,(H,30,31)/t22-,23+/m1/s1
InChIKeyHJDRHFAPWSNGBB-PKTZIBPZSA-N
XLogP5.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-3''-((2-isopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993963
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
4-chloro-3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
CID 53390517
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-fluoro-3-methylbenzoyl)azetidin-3-yl]oxyphenyl]propanoic acid
CID 57819421
FFA2 agonist-1
CID 67258265
(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118653870
(2-Chloro-6-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2418216
4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 2-chlorobenzenecarboxylate
CID 4601159
1-[5-Benzoylamino-6-(4-benzyloxy-phenyl)-4-oxo-hexanoyl]-pyrrolidine-2-carboxylic acid
CID 44384727
(4S,13E)-19-chloro-2-oxo-11,16-dioxa-3-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-4-carboxylic acid
CID 76310576
(4S)-19-chloro-2-oxo-11,16-dioxa-3-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,17,20-hexaene-4-carboxylic acid
CID 76314216
(2S,5R)-5-(3,5-difluorophenyl)-1-(2''-methoxy-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67255781

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (CID 67256464) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HJDRHFAPWSNGBB-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c26-20-7-3-2-6-19(20)22-13-14-23(25(30)31)28(22)24(29)16-9-11-18(12-10-16)32-15-17-5-1-4-8-21(17)27/h1-12,22-23H,13-15H2,(H,30,31)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 453.90 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).