2,2-dimethylazepane-4-carboxylic acid

C9H17NO2 — CID 146013818

IUPAC2,2-dimethylazepane-4-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CCCN1
InChIInChI=1S/C9H17NO2/c1-9(2)6-7(8(11)12)4-3-5-10-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeySAZXAWAVBGZBJF-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.24
Rot. Bonds1

About 2,2-dimethylazepane-4-carboxylic acid

2,2-dimethylazepane-4-carboxylic acid (PubChem CID 146013818) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,2-dimethylazepane-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethylazepane-4-carboxylic acid
PubChem CID146013818
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2,2-dimethylazepane-4-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CCCN1
InChIInChI=1S/C9H17NO2/c1-9(2)6-7(8(11)12)4-3-5-10-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeySAZXAWAVBGZBJF-UHFFFAOYSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylazepane-4-carboxylic acid?
The IUPAC name of 2,2-dimethylazepane-4-carboxylic acid (CID 146013818) is 2,2-dimethylazepane-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethylazepane-4-carboxylic acid?
The canonical SMILES for 2,2-dimethylazepane-4-carboxylic acid is CC1(C)CC(C(=O)O)CCCN1.
What is the InChIKey of 2,2-dimethylazepane-4-carboxylic acid?
The InChIKey is SAZXAWAVBGZBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)6-7(8(11)12)4-3-5-10-9/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethylazepane-4-carboxylic acid?
2,2-dimethylazepane-4-carboxylic acid has a molecular weight of 171.24 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylazepane-4-carboxylic acid is sourced from PubChem (CID 146013818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).