5-(2-methylpropyl)azepane-4-carboxylic acid

C11H21NO2 — CID 84669033

IUPAC5-(2-methylpropyl)azepane-4-carboxylic acid
SMILESCC(C)CC1CCNCCC1C(=O)O
InChIInChI=1S/C11H21NO2/c1-8(2)7-9-3-5-12-6-4-10(9)11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyVHZBXFNZVCZVKT-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.73
Rot. Bonds3

About 5-(2-methylpropyl)azepane-4-carboxylic acid

5-(2-methylpropyl)azepane-4-carboxylic acid (PubChem CID 84669033) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 5-(2-methylpropyl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)azepane-4-carboxylic acid
PubChem CID84669033
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name5-(2-methylpropyl)azepane-4-carboxylic acid
SMILESCC(C)CC1CCNCCC1C(=O)O
InChIInChI=1S/C11H21NO2/c1-8(2)7-9-3-5-12-6-4-10(9)11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14)
InChIKeyVHZBXFNZVCZVKT-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 15516932
trans-(1S,2R)-2-(2-methylpropyl)cyclopropane-1-carboxylic acid
CID 94420067
5,5-dimethyl-2-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 134223782
2-(2-methylpropyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020731
4-(2-methylpropyl)oxolane-3-carboxylic acid
CID 84766287
(3R,4R)-3-propan-2-ylpiperidine-4-carboxylic acid
CID 96740148
3-propan-2-ylpiperidine-4-carboxylic acid
CID 82598426
tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
CID 84813195
5-(2-methylpropyl)-2-oxopiperidine-4-carboxylic acid
CID 165457686
2-methyl-3-(2-methylpropyl)pyrrolidine
CID 62354199
(3S,4S)-3-(2-methylpropyl)piperidin-4-ol
CID 93495959
(3R,4R)-3-(2-methylpropyl)piperidin-4-ol
CID 93495960

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)azepane-4-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)azepane-4-carboxylic acid (CID 84669033) is 5-(2-methylpropyl)azepane-4-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)azepane-4-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)azepane-4-carboxylic acid is CC(C)CC1CCNCCC1C(=O)O.
What is the InChIKey of 5-(2-methylpropyl)azepane-4-carboxylic acid?
The InChIKey is VHZBXFNZVCZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)7-9-3-5-12-6-4-10(9)11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 5-(2-methylpropyl)azepane-4-carboxylic acid?
5-(2-methylpropyl)azepane-4-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)azepane-4-carboxylic acid is sourced from PubChem (CID 84669033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).