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

C18H16FNO4 — CID 70788908

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(O)cc2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H16FNO4/c19-13-3-1-2-12(8-13)15-9-20(10-16(15)18(23)24)17(22)11-4-6-14(21)7-5-11/h1-8,15-16,21H,9-10H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyRMJBYZKYBGLSHC-JKSUJKDBSA-N
MW329.33 g/mol
LogP2.47
Rot. Bonds3

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

(3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70788908) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID70788908
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(O)cc2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H16FNO4/c19-13-3-1-2-12(8-13)15-9-20(10-16(15)18(23)24)17(22)11-4-6-14(21)7-5-11/h1-8,15-16,21H,9-10H2,(H,23,24)/t15-,16+/m0/s1
InChIKeyRMJBYZKYBGLSHC-JKSUJKDBSA-N
XLogP2.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid (CID 70788908) is (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(O)cc2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RMJBYZKYBGLSHC-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H16FNO4/c19-13-3-1-2-12(8-13)15-9-20(10-16(15)18(23)24)17(22)11-4-6-14(21)7-5-11/h1-8,15-16,21H,9-10H2,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-(4-hydroxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70788908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).