2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

C14H16N2O4 — CID 116690760

IUPAC2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCCC(CO)C3)oc2c1
InChIInChI=1S/C14H16N2O4/c17-8-9-2-1-5-16(7-9)14-15-11-4-3-10(13(18)19)6-12(11)20-14/h3-4,6,9,17H,1-2,5,7-8H2,(H,18,19)
InChIKeyNXOATPBAKAXNQJ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.73
Rot. Bonds3

About 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid

2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690760) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690760
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCCC(CO)C3)oc2c1
InChIInChI=1S/C14H16N2O4/c17-8-9-2-1-5-16(7-9)14-15-11-4-3-10(13(18)19)6-12(11)20-14/h3-4,6,9,17H,1-2,5,7-8H2,(H,18,19)
InChIKeyNXOATPBAKAXNQJ-UHFFFAOYSA-N
XLogP1.73
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(hydroxymethyl)piperidin-1-yl]-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

2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690887
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-piperazin-1-ylethanone
CID 154571204
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 154815842
2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691705
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 154565362
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 155939009
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid (CID 116690760) is 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCCC(CO)C3)oc2c1.
What is the InChIKey of 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NXOATPBAKAXNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-8-9-2-1-5-16(7-9)14-15-11-4-3-10(13(18)19)6-12(11)20-14/h3-4,6,9,17H,1-2,5,7-8H2,(H,18,19).
What are the key properties of 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).