1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C19H15ClN2O4 — CID 50879768

IUPAC1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc2oc(-c3cc(N4CC(C(=O)O)CC4=O)ccc3Cl)nc2c1
InChIInChI=1S/C19H15ClN2O4/c1-10-2-5-16-15(6-10)21-18(26-16)13-8-12(3-4-14(13)20)22-9-11(19(24)25)7-17(22)23/h2-6,8,11H,7,9H2,1H3,(H,24,25)
InChIKeyZTYOBGSXVAVMGF-UHFFFAOYSA-N
MW370.79 g/mol
LogP3.89
Rot. Bonds3

About 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 50879768) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID50879768
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc2oc(-c3cc(N4CC(C(=O)O)CC4=O)ccc3Cl)nc2c1
InChIInChI=1S/C19H15ClN2O4/c1-10-2-5-16-15(6-10)21-18(26-16)13-8-12(3-4-14(13)20)22-9-11(19(24)25)7-17(22)23/h2-6,8,11H,7,9H2,1H3,(H,24,25)
InChIKeyZTYOBGSXVAVMGF-UHFFFAOYSA-N
XLogP3.89
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068532
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731
(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94068530
5-oxo-1-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 50882284
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671673
(3R)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671672
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
(3R)-1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 94671704

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 50879768) is 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc2oc(-c3cc(N4CC(C(=O)O)CC4=O)ccc3Cl)nc2c1.
What is the InChIKey of 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZTYOBGSXVAVMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-10-2-5-16-15(6-10)21-18(26-16)13-8-12(3-4-14(13)20)22-9-11(19(24)25)7-17(22)23/h2-6,8,11H,7,9H2,1H3,(H,24,25).
What are the key properties of 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 370.79 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50879768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).