(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid

C19H15ClN2O4 — CID 95362129

IUPAC(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3o2)cc1Cl
InChIInChI=1S/C19H15ClN2O4/c1-10-2-3-11(6-14(10)20)18-21-15-5-4-13(8-16(15)26-18)22-9-12(19(24)25)7-17(22)23/h2-6,8,12H,7,9H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyUVDRPPSGUGDZOO-LBPRGKRZSA-N
MW370.79 g/mol
LogP3.89
Rot. Bonds3

About (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95362129) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95362129
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3o2)cc1Cl
InChIInChI=1S/C19H15ClN2O4/c1-10-2-3-11(6-14(10)20)18-21-15-5-4-13(8-16(15)26-18)22-9-12(19(24)25)7-17(22)23/h2-6,8,12H,7,9H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyUVDRPPSGUGDZOO-LBPRGKRZSA-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

(3R)-1-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362100
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
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
1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879768
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
(3S)-1-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671729
(3S)-1-[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068532
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carbonyl chloride
CID 94671673
(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362132

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 95362129) is (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(-c2nc3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3o2)cc1Cl.
What is the InChIKey of (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UVDRPPSGUGDZOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-10-2-3-11(6-14(10)20)18-21-15-5-4-13(8-16(15)26-18)22-9-12(19(24)25)7-17(22)23/h2-6,8,12H,7,9H2,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-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 (3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95362129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).