2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid

C14H25NO3 — CID 64526345

IUPAC2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid
SMILESCC1CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C14H25NO3/c1-12-10-14(6-9-18-12,11-13(16)17)15-7-4-2-3-5-8-15/h12H,2-11H2,1H3,(H,16,17)
InChIKeyPGHBTORRPIQTEN-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.27
Rot. Bonds3

About 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid

2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid (PubChem CID 64526345) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid
PubChem CID64526345
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid
SMILESCC1CC(CC(=O)O)(N2CCCCCC2)CCO1
InChIInChI=1S/C14H25NO3/c1-12-10-14(6-9-18-12,11-13(16)17)15-7-4-2-3-5-8-15/h12H,2-11H2,1H3,(H,16,17)
InChIKeyPGHBTORRPIQTEN-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(azepan-1-yl)-2-methyloxan-4-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid?
The IUPAC name of 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid (CID 64526345) is 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid is CC1CC(CC(=O)O)(N2CCCCCC2)CCO1.
What is the InChIKey of 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid?
The InChIKey is PGHBTORRPIQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-12-10-14(6-9-18-12,11-13(16)17)15-7-4-2-3-5-8-15/h12H,2-11H2,1H3,(H,16,17).
What are the key properties of 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid?
2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid has a molecular weight of 255.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-2-methyloxan-4-yl]acetic acid is sourced from PubChem (CID 64526345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).