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

C20H18N2O4 — CID 94671736

IUPAC(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(-c2nc3cc(N4C[C@H](C(=O)O)CC4=O)ccc3o2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-12-3-5-13(6-4-12)19-21-16-10-15(7-8-17(16)26-19)22-11-14(20(24)25)9-18(22)23/h3-8,10,14H,2,9,11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyFXIDHRDCBIJCQQ-CQSZACIVSA-N
MW350.37 g/mol
LogP3.49
Rot. Bonds4

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

(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94671736) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94671736
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCCc1ccc(-c2nc3cc(N4C[C@H](C(=O)O)CC4=O)ccc3o2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-12-3-5-13(6-4-12)19-21-16-10-15(7-8-17(16)26-19)22-11-14(20(24)25)9-18(22)23/h3-8,10,14H,2,9,11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyFXIDHRDCBIJCQQ-CQSZACIVSA-N
XLogP3.49
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-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

5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 50882284
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
(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
ethyl (3R)-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671650
ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50881777
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362100
(3S)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94068450

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 94671736) is (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid is CCc1ccc(-c2nc3cc(N4C[C@H](C(=O)O)CC4=O)ccc3o2)cc1.
What is the InChIKey of (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FXIDHRDCBIJCQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-12-3-5-13(6-4-12)19-21-16-10-15(7-8-17(16)26-19)22-11-14(20(24)25)9-18(22)23/h3-8,10,14H,2,9,11H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94671736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).