2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

C12H10N2O3 — CID 90751298

IUPAC2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESN#Cc1ccc(C2=C[C@H](CC(=O)O)ON2)cc1
InChIInChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-5,10,14H,6H2,(H,15,16)/t10-/m1/s1
InChIKeyGPMAPGYJMUANKL-SNVBAGLBSA-N
MW230.22 g/mol
LogP1.28
Rot. Bonds3

About 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 90751298) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID90751298
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESN#Cc1ccc(C2=C[C@H](CC(=O)O)ON2)cc1
InChIInChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-5,10,14H,6H2,(H,15,16)/t10-/m1/s1
InChIKeyGPMAPGYJMUANKL-SNVBAGLBSA-N
XLogP1.28
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 123505263
3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-5H-1,2-oxazole-2-carboxylic acid
CID 53745673
4-[5-(Hydroxymethyl)-2,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 56984065
2-[3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117
3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143263
3-(3-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57153705
3-(2-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57183001
Methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 57263225
4-(5-oxo-4-propan-2-yl-2H-1,2-oxazol-3-yl)benzonitrile
CID 85827123
2-[(5R)-3-phenyl-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 90719251
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetic acid
CID 91047083
2-Methylpropyl 2-[3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetate
CID 91456262

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 90751298) is 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is N#Cc1ccc(C2=C[C@H](CC(=O)O)ON2)cc1.
What is the InChIKey of 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is GPMAPGYJMUANKL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-7-8-1-3-9(4-2-8)11-5-10(17-14-11)6-12(15)16/h1-5,10,14H,6H2,(H,15,16)/t10-/m1/s1.
What are the key properties of 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 90751298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).