(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

C19H17ClFNO3 — CID 70722479

IUPAC(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1Cl
InChIInChI=1S/C19H17ClFNO3/c1-11-7-8-15(21)16(17(11)20)18(23)22-9-13(14(10-22)19(24)25)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
InChIKeyOHXCXPGFPAYCIZ-UONOGXRCSA-N
MW361.80 g/mol
LogP3.73
Rot. Bonds3

About (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70722479) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70722479
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1Cl
InChIInChI=1S/C19H17ClFNO3/c1-11-7-8-15(21)16(17(11)20)18(23)22-9-13(14(10-22)19(24)25)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
InChIKeyOHXCXPGFPAYCIZ-UONOGXRCSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 70722479) is (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1Cl.
What is the InChIKey of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is OHXCXPGFPAYCIZ-UONOGXRCSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c1-11-7-8-15(21)16(17(11)20)18(23)22-9-13(14(10-22)19(24)25)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 361.80 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70722479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).