2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid

C10H9NO4 — CID 81357922

IUPAC2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
SMILESC[C@H](O)c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C10H9NO4/c1-5(12)9-11-8-6(10(13)14)3-2-4-7(8)15-9/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyMYBGRXPPUPTKKC-YFKPBYRVSA-N
MW207.19 g/mol
LogP1.58
Rot. Bonds2

About 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid

2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81357922) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID81357922
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid
SMILESC[C@H](O)c1nc2c(C(=O)O)cccc2o1
InChIInChI=1S/C10H9NO4/c1-5(12)9-11-8-6(10(13)14)3-2-4-7(8)15-9/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyMYBGRXPPUPTKKC-YFKPBYRVSA-N
XLogP1.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid (CID 81357922) is 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid is C[C@H](O)c1nc2c(C(=O)O)cccc2o1.
What is the InChIKey of 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is MYBGRXPPUPTKKC-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9NO4/c1-5(12)9-11-8-6(10(13)14)3-2-4-7(8)15-9/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid?
2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxyethyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81357922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).