2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid

C12H17NO2 — CID 134915597

IUPAC2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid
SMILESCCCCC1=N[C@@H](CC(=O)O)C=CC=C1
InChIInChI=1S/C12H17NO2/c1-2-3-6-10-7-4-5-8-11(13-10)9-12(14)15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyVMPFIVNIFFSXQZ-LLVKDONJSA-N
MW207.27 g/mol
LogP2.59
Rot. Bonds5

About 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid

2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid (PubChem CID 134915597) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid
PubChem CID134915597
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid
SMILESCCCCC1=N[C@@H](CC(=O)O)C=CC=C1
InChIInChI=1S/C12H17NO2/c1-2-3-6-10-7-4-5-8-11(13-10)9-12(14)15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyVMPFIVNIFFSXQZ-LLVKDONJSA-N
XLogP2.59
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2S)-7-butyl-2H-azepin-2-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-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid (CID 134915597) is 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid is CCCCC1=N[C@@H](CC(=O)O)C=CC=C1.
What is the InChIKey of 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid?
The InChIKey is VMPFIVNIFFSXQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-6-10-7-4-5-8-11(13-10)9-12(14)15/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid?
2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid has a molecular weight of 207.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-butyl-2H-azepin-2-yl]acetic acid is sourced from PubChem (CID 134915597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).