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

C18H15ClFNO3 — CID 72878881

IUPAC(3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H15ClFNO3/c19-13-6-4-11(5-7-13)17(22)21-9-15(16(10-21)18(23)24)12-2-1-3-14(20)8-12/h1-8,15-16H,9-10H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyAXFLGRQEMWGISB-JKSUJKDBSA-N
MW347.77 g/mol
LogP3.42
Rot. Bonds3

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

(3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 72878881) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID72878881
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name(3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H15ClFNO3/c19-13-6-4-11(5-7-13)17(22)21-9-15(16(10-21)18(23)24)12-2-1-3-14(20)8-12/h1-8,15-16H,9-10H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyAXFLGRQEMWGISB-JKSUJKDBSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 72878881) is (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AXFLGRQEMWGISB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c19-13-6-4-11(5-7-13)17(22)21-9-15(16(10-21)18(23)24)12-2-1-3-14(20)8-12/h1-8,15-16H,9-10H2,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.77 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72878881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).