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

C19H16N2O4 — CID 94671731

IUPAC(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(-c2nc3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3o2)c1
InChIInChI=1S/C19H16N2O4/c1-11-3-2-4-12(7-11)18-20-15-9-14(5-6-16(15)25-18)21-10-13(19(23)24)8-17(21)22/h2-7,9,13H,8,10H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyWAERHWXNFBABGI-ZDUSSCGKSA-N
MW336.35 g/mol
LogP3.24
Rot. Bonds3

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

(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94671731) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94671731
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(-c2nc3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3o2)c1
InChIInChI=1S/C19H16N2O4/c1-11-3-2-4-12(7-11)18-20-15-9-14(5-6-16(15)25-18)21-10-13(19(23)24)8-17(21)22/h2-7,9,13H,8,10H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyWAERHWXNFBABGI-ZDUSSCGKSA-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
(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
(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
ethyl (3S)-5-oxo-1-(2-phenyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylate
CID 94671635
1-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879768
1-[2-(3-bromophenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772339
(3S)-1-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 95362129
ethyl (3R)-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94068436
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 94671731) is (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cccc(-c2nc3cc(N4C[C@@H](C(=O)O)CC4=O)ccc3o2)c1.
What is the InChIKey of (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WAERHWXNFBABGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-3-2-4-12(7-11)18-20-15-9-14(5-6-16(15)25-18)21-10-13(19(23)24)8-17(21)22/h2-7,9,13H,8,10H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-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 (3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94671731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).