4-methylazepane-2-carboxylic acid

C8H15NO2 — CID 69223668

IUPAC4-methylazepane-2-carboxylic acid
SMILESCC1CCCNC(C(=O)O)C1
InChIInChI=1S/C8H15NO2/c1-6-3-2-4-9-7(5-6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyVCNWAIBSVXJJKN-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.85
Rot. Bonds1

About 4-methylazepane-2-carboxylic acid

4-methylazepane-2-carboxylic acid (PubChem CID 69223668) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-methylazepane-2-carboxylic acid.

Molecular Properties

Compound Name4-methylazepane-2-carboxylic acid
PubChem CID69223668
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-methylazepane-2-carboxylic acid
SMILESCC1CCCNC(C(=O)O)C1
InChIInChI=1S/C8H15NO2/c1-6-3-2-4-9-7(5-6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyVCNWAIBSVXJJKN-UHFFFAOYSA-N
XLogP0.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylazepane-2-carboxylic acid?
The IUPAC name of 4-methylazepane-2-carboxylic acid (CID 69223668) is 4-methylazepane-2-carboxylic acid.
What is the SMILES notation for 4-methylazepane-2-carboxylic acid?
The canonical SMILES for 4-methylazepane-2-carboxylic acid is CC1CCCNC(C(=O)O)C1.
What is the InChIKey of 4-methylazepane-2-carboxylic acid?
The InChIKey is VCNWAIBSVXJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6-3-2-4-9-7(5-6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-methylazepane-2-carboxylic acid?
4-methylazepane-2-carboxylic acid has a molecular weight of 157.21 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylazepane-2-carboxylic acid is sourced from PubChem (CID 69223668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).