1,6-dimethylazepane-2-carboxylic acid;ethane

C11H23NO2 — CID 145183332

IUPAC1,6-dimethylazepane-2-carboxylic acid;ethane
SMILESCC.CC1CCCC(C(=O)O)N(C)C1
InChIInChI=1S/C9H17NO2.C2H6/c1-7-4-3-5-8(9(11)12)10(2)6-7;1-2/h7-8H,3-6H2,1-2H3,(H,11,12);1-2H3
InChIKeyJCEUNCMVRRMXHH-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.22
Rot. Bonds1

About 1,6-dimethylazepane-2-carboxylic acid;ethane

1,6-dimethylazepane-2-carboxylic acid;ethane (PubChem CID 145183332) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 1,6-dimethylazepane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name1,6-dimethylazepane-2-carboxylic acid;ethane
PubChem CID145183332
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name1,6-dimethylazepane-2-carboxylic acid;ethane
SMILESCC.CC1CCCC(C(=O)O)N(C)C1
InChIInChI=1S/C9H17NO2.C2H6/c1-7-4-3-5-8(9(11)12)10(2)6-7;1-2/h7-8H,3-6H2,1-2H3,(H,11,12);1-2H3
InChIKeyJCEUNCMVRRMXHH-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
1-methylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 141185672
4-cyclobutyl-1-methylpyrrolidine-2-carboxylic acid
CID 105440635
hydron;1-methylpiperidine-2-carboxylic acid;chloride
CID 44558462
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 5288070
(2S,6S)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844959
(2R,6R)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844957
piperidine-1,2,6-tricarboxylic acid
CID 22987898

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylazepane-2-carboxylic acid;ethane?
The IUPAC name of 1,6-dimethylazepane-2-carboxylic acid;ethane (CID 145183332) is 1,6-dimethylazepane-2-carboxylic acid;ethane.
What is the SMILES notation for 1,6-dimethylazepane-2-carboxylic acid;ethane?
The canonical SMILES for 1,6-dimethylazepane-2-carboxylic acid;ethane is CC.CC1CCCC(C(=O)O)N(C)C1.
What is the InChIKey of 1,6-dimethylazepane-2-carboxylic acid;ethane?
The InChIKey is JCEUNCMVRRMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C2H6/c1-7-4-3-5-8(9(11)12)10(2)6-7;1-2/h7-8H,3-6H2,1-2H3,(H,11,12);1-2H3.
What are the key properties of 1,6-dimethylazepane-2-carboxylic acid;ethane?
1,6-dimethylazepane-2-carboxylic acid;ethane has a molecular weight of 201.31 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylazepane-2-carboxylic acid;ethane is sourced from PubChem (CID 145183332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).