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

C19H16N2O4 — CID 56772293

IUPAC1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc2ccc(N3CC(C(=O)O)CC3=O)cc2o1
InChIInChI=1S/C19H16N2O4/c1-11-4-2-3-5-14(11)18-20-15-7-6-13(9-16(15)25-18)21-10-12(19(23)24)8-17(21)22/h2-7,9,12H,8,10H2,1H3,(H,23,24)
InChIKeyBWAURXDKZCTVPS-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.24
Rot. Bonds3

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

1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 56772293) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID56772293
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc2ccc(N3CC(C(=O)O)CC3=O)cc2o1
InChIInChI=1S/C19H16N2O4/c1-11-4-2-3-5-14(11)18-20-15-7-6-13(9-16(15)25-18)21-10-12(19(23)24)8-17(21)22/h2-7,9,12H,8,10H2,1H3,(H,23,24)
InChIKeyBWAURXDKZCTVPS-UHFFFAOYSA-N
XLogP3.24
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362100
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362132
1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879768
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
CID 168516646
(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068532
(3R)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 94671704
ethyl (3S)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 94671653
(3S)-1-dibenzofuran-3-yl-5-oxopyrrolidine-3-carboxylic acid
CID 94077339

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 56772293) is 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccccc1-c1nc2ccc(N3CC(C(=O)O)CC3=O)cc2o1.
What is the InChIKey of 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BWAURXDKZCTVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-4-2-3-5-14(11)18-20-15-7-6-13(9-16(15)25-18)21-10-12(19(23)24)8-17(21)22/h2-7,9,12H,8,10H2,1H3,(H,23,24).
What are the key properties of 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56772293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).