1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C16H27NO3 — CID 63622422

IUPAC1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCN(C(=O)CC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C16H27NO3/c1-13-6-5-10-17(11-7-13)14(18)12-16(15(19)20)8-3-2-4-9-16/h13H,2-12H2,1H3,(H,19,20)
InChIKeyFFKAKYRLKCHCDX-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.06
Rot. Bonds3

About 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 63622422) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID63622422
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCN(C(=O)CC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C16H27NO3/c1-13-6-5-10-17(11-7-13)14(18)12-16(15(19)20)8-3-2-4-9-16/h13H,2-12H2,1H3,(H,19,20)
InChIKeyFFKAKYRLKCHCDX-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 114678079
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 39036127
1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 54882575
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43590255
1-[(4-methylazepan-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 63622664
1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43437351
1-[2-(4,4-diethylpiperidin-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63160394
2-bromo-1-(4-methylazepan-1-yl)ethanone
CID 63679167
1-[2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]cyclopentane-1-carboxylic acid
CID 63168585
3-amino-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 64677870
1-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 106773936
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 63622422) is 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid is CC1CCCN(C(=O)CC2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FFKAKYRLKCHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13-6-5-10-17(11-7-13)14(18)12-16(15(19)20)8-3-2-4-9-16/h13H,2-12H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylazepan-1-yl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63622422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).