2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid

C13H14N2O3 — CID 67562460

IUPAC2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid
SMILESCN1O[C@H](CC(=O)O)C[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3/c1-15-12(6-11(18-15)7-13(16)17)10-4-2-9(8-14)3-5-10/h2-5,11-12H,6-7H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyOIKDEKBCAQJZBQ-NWDGAFQWSA-N
MW246.27 g/mol
LogP1.71
Rot. Bonds3

About 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid

2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid (PubChem CID 67562460) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid
PubChem CID67562460
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid
SMILESCN1O[C@H](CC(=O)O)C[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C13H14N2O3/c1-15-12(6-11(18-15)7-13(16)17)10-4-2-9(8-14)3-5-10/h2-5,11-12H,6-7H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyOIKDEKBCAQJZBQ-NWDGAFQWSA-N
XLogP1.71
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl]propan-2-ol
CID 101004490
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
tert-butyl (3R,5R)-5-(4-cyanophenyl)-3-(2-methoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 68666088
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-(2-ethyl-3-hydroxycyclobutyl)benzonitrile
CID 81414990
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
4-[[2-[(3S,5S)-3-methyl-5-phenylmorpholin-4-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 97094836
2-[2,3-bis(4-methylphenyl)-5-oxomorpholin-4-yl]acetic acid;cyclopropane;ethane;4-methylbenzonitrile
CID 144688360
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid (CID 67562460) is 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid is CN1O[C@H](CC(=O)O)C[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid?
The InChIKey is OIKDEKBCAQJZBQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15-12(6-11(18-15)7-13(16)17)10-4-2-9(8-14)3-5-10/h2-5,11-12H,6-7H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid?
2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3-(4-cyanophenyl)-2-methyl-1,2-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 67562460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).