2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid

C15H17NO4 — CID 115066412

IUPAC2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(Cc3cccc(O)c3)OC2C1
InChIInChI=1S/C15H17NO4/c17-11-3-1-2-9(6-11)7-14-16-12-5-4-10(15(18)19)8-13(12)20-14/h1-3,6,10,12-13,17H,4-5,7-8H2,(H,18,19)
InChIKeyVJAFAADAXONKQH-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.99
Rot. Bonds3

About 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid

2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid (PubChem CID 115066412) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
PubChem CID115066412
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(Cc3cccc(O)c3)OC2C1
InChIInChI=1S/C15H17NO4/c17-11-3-1-2-9(6-11)7-14-16-12-5-4-10(15(18)19)8-13(12)20-14/h1-3,6,10,12-13,17H,4-5,7-8H2,(H,18,19)
InChIKeyVJAFAADAXONKQH-UHFFFAOYSA-N
XLogP1.99
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-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

Related Compounds

3-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)phenol
CID 115065456
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
CID 115065977
1-[(3-hydroxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745067
4-[(3-hydroxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451068
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066348
2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066270
3-[(3-hydroxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496271
3-[(3-hydroxyphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96609565
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
cis-(1R,3S)-3-[(3-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320931
(1S,3R,4R)-3-amino-N-[(3-hydroxyphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155500098
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid (CID 115066412) is 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid is O=C(O)C1CCC2N=C(Cc3cccc(O)c3)OC2C1.
What is the InChIKey of 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is VJAFAADAXONKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-11-3-1-2-9(6-11)7-14-16-12-5-4-10(15(18)19)8-13(12)20-14/h1-3,6,10,12-13,17H,4-5,7-8H2,(H,18,19).
What are the key properties of 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 115066412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).