(2S)-2-butylazepane-2-carboxylic acid

C11H21NO2 — CID 25030156

IUPAC(2S)-2-butylazepane-2-carboxylic acid
SMILESCCCC[C@@]1(C(=O)O)CCCCCN1
InChIInChI=1S/C11H21NO2/c1-2-3-7-11(10(13)14)8-5-4-6-9-12-11/h12H,2-9H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyNQZHEQYBTMBBDU-NSHDSACASA-N
MW199.29 g/mol
LogP2.16
Rot. Bonds4

About (2S)-2-butylazepane-2-carboxylic acid

(2S)-2-butylazepane-2-carboxylic acid (PubChem CID 25030156) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S)-2-butylazepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-butylazepane-2-carboxylic acid
PubChem CID25030156
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S)-2-butylazepane-2-carboxylic acid
SMILESCCCC[C@@]1(C(=O)O)CCCCCN1
InChIInChI=1S/C11H21NO2/c1-2-3-7-11(10(13)14)8-5-4-6-9-12-11/h12H,2-9H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyNQZHEQYBTMBBDU-NSHDSACASA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylazepane-2-carboxylic acid?
The IUPAC name of (2S)-2-butylazepane-2-carboxylic acid (CID 25030156) is (2S)-2-butylazepane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-butylazepane-2-carboxylic acid?
The canonical SMILES for (2S)-2-butylazepane-2-carboxylic acid is CCCC[C@@]1(C(=O)O)CCCCCN1.
What is the InChIKey of (2S)-2-butylazepane-2-carboxylic acid?
The InChIKey is NQZHEQYBTMBBDU-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-3-7-11(10(13)14)8-5-4-6-9-12-11/h12H,2-9H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-butylazepane-2-carboxylic acid?
(2S)-2-butylazepane-2-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylazepane-2-carboxylic acid is sourced from PubChem (CID 25030156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).