1-(1-methylazepan-4-yl)azepane-2-carboxylic acid

C14H26N2O2 — CID 65072667

IUPAC1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
SMILESCN1CCCC(N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C14H26N2O2/c1-15-9-5-6-12(8-11-15)16-10-4-2-3-7-13(16)14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyLAWATJCVKUJUPI-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.80
Rot. Bonds2

About 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid

1-(1-methylazepan-4-yl)azepane-2-carboxylic acid (PubChem CID 65072667) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
PubChem CID65072667
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(1-methylazepan-4-yl)azepane-2-carboxylic acid
SMILESCN1CCCC(N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C14H26N2O2/c1-15-9-5-6-12(8-11-15)16-10-4-2-3-7-13(16)14(17)18/h12-13H,2-11H2,1H3,(H,17,18)
InChIKeyLAWATJCVKUJUPI-UHFFFAOYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methylazepan-4-yl)pyrrolidine-2-carboxylic acid
CID 65073070
(2S)-1-(1-methylpiperidin-4-yl)piperidine-2-carboxylic acid
CID 68690983
(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
1-(1-methylpyrrolidin-3-yl)piperidine-2-carboxylic acid
CID 65053957
(2S)-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
CID 83618259
1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylic acid;hydrochloride
CID 126796367
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
1-[1-(1-methylpiperidin-4-yl)piperidin-2-yl]propan-1-one
CID 147351272
1-(4-propan-2-ylcycloheptyl)azepane-2-carboxylic acid
CID 65090849
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118534964

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid (CID 65072667) is 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid is CN1CCCC(N2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid?
The InChIKey is LAWATJCVKUJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-15-9-5-6-12(8-11-15)16-10-4-2-3-7-13(16)14(17)18/h12-13H,2-11H2,1H3,(H,17,18).
What are the key properties of 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid?
1-(1-methylazepan-4-yl)azepane-2-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylazepan-4-yl)azepane-2-carboxylic acid is sourced from PubChem (CID 65072667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).