(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid

C19H16N2O4 — CID 95362132

IUPAC(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(c2ccc3nc(Cc4ccccc4)oc3c2)C1
InChIInChI=1S/C19H16N2O4/c22-18-9-13(19(23)24)11-21(18)14-6-7-15-16(10-14)25-17(20-15)8-12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,23,24)/t13-/m1/s1
InChIKeyALSXSADGKBDBHM-CYBMUJFWSA-N
MW336.35 g/mol
LogP2.86
Rot. Bonds4

About (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95362132) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95362132
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(c2ccc3nc(Cc4ccccc4)oc3c2)C1
InChIInChI=1S/C19H16N2O4/c22-18-9-13(19(23)24)11-21(18)14-6-7-15-16(10-14)25-17(20-15)8-12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,23,24)/t13-/m1/s1
InChIKeyALSXSADGKBDBHM-CYBMUJFWSA-N
XLogP2.86
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 56772293
(3S)-1-dibenzofuran-3-yl-5-oxopyrrolidine-3-carboxylic acid
CID 94077339
(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
(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
5-oxo-1-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxylic acid
CID 56695595
(3R)-1-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671736
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
(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
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 95362132) is (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(c2ccc3nc(Cc4ccccc4)oc3c2)C1.
What is the InChIKey of (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ALSXSADGKBDBHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-18-9-13(19(23)24)11-21(18)14-6-7-15-16(10-14)25-17(20-15)8-12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2,(H,23,24)/t13-/m1/s1.
What are the key properties of (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-benzyl-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95362132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).