[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate

C15H25NO3 — CID 78759962

IUPAC[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)C1CCCCC1
InChIInChI=1S/C15H25NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h13H,1-12H2
InChIKeyHIMIBFCOCXZCKM-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.51
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate

[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 78759962) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID78759962
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)C1CCCCC1
InChIInChI=1S/C15H25NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h13H,1-12H2
InChIKeyHIMIBFCOCXZCKM-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
CID 78763820
(2-oxo-2-piperidin-1-ylethyl) carbamate
CID 175217966
(2-oxo-2-piperidin-1-ylethyl) propanoate
CID 57259337
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate
CID 75363686
(piperidine-1-carbonylamino) cyclohexanecarboxylate
CID 174574902
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate (CID 78759962) is [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate is O=C(OCC(=O)N1CCCCCC1)C1CCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is HIMIBFCOCXZCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c17-14(16-10-6-1-2-7-11-16)12-19-15(18)13-8-4-3-5-9-13/h13H,1-12H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate?
[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 78759962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).