(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid

C18H13FN2O4 — CID 95362100

IUPAC(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4ccc(F)cc4)oc3c2)C1
InChIInChI=1S/C18H13FN2O4/c19-12-3-1-10(2-4-12)17-20-14-6-5-13(8-15(14)25-17)21-9-11(18(23)24)7-16(21)22/h1-6,8,11H,7,9H2,(H,23,24)/t11-/m1/s1
InChIKeyJJLQJXYHJLMWTF-LLVKDONJSA-N
MW340.31 g/mol
LogP3.07
Rot. Bonds3

About (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95362100) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95362100
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4ccc(F)cc4)oc3c2)C1
InChIInChI=1S/C18H13FN2O4/c19-12-3-1-10(2-4-12)17-20-14-6-5-13(8-15(14)25-17)21-9-11(18(23)24)7-16(21)22/h1-6,8,11H,7,9H2,(H,23,24)/t11-/m1/s1
InChIKeyJJLQJXYHJLMWTF-LLVKDONJSA-N
XLogP3.07
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50881777
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 50882284
(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362132
(3R)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671672
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671673
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 95362100) is (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(-c4ccc(F)cc4)oc3c2)C1.
What is the InChIKey of (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JJLQJXYHJLMWTF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-12-3-1-10(2-4-12)17-20-14-6-5-13(8-15(14)25-17)21-9-11(18(23)24)7-16(21)22/h1-6,8,11H,7,9H2,(H,23,24)/t11-/m1/s1.
What are the key properties of (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 340.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95362100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).