4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid

C14H19NO4 — CID 106101989

IUPAC4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCC2(O)CCOC2C)ccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-9-7-11(3-4-12(9)13(16)17)15-8-14(18)5-6-19-10(14)2/h3-4,7,10,15,18H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUKXDKQVQYZLUMX-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.65
Rot. Bonds4

About 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid

4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid (PubChem CID 106101989) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid
PubChem CID106101989
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCC2(O)CCOC2C)ccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-9-7-11(3-4-12(9)13(16)17)15-8-14(18)5-6-19-10(14)2/h3-4,7,10,15,18H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUKXDKQVQYZLUMX-UHFFFAOYSA-N
XLogP1.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic 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 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid (CID 106101989) is 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid is Cc1cc(NCC2(O)CCOC2C)ccc1C(=O)O.
What is the InChIKey of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid?
The InChIKey is UKXDKQVQYZLUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-7-11(3-4-12(9)13(16)17)15-8-14(18)5-6-19-10(14)2/h3-4,7,10,15,18H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid?
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 106101989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).