[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate

C16H26N2O4 — CID 78763820

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H26N2O4/c1-13(19)17-10-6-14(7-11-17)16(21)22-12-15(20)18-8-4-2-3-5-9-18/h14H,2-12H2,1H3
InChIKeyALPFESOXONAOKI-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.19
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate (PubChem CID 78763820) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
PubChem CID78763820
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H26N2O4/c1-13(19)17-10-6-14(7-11-17)16(21)22-12-15(20)18-8-4-2-3-5-9-18/h14H,2-12H2,1H3
InChIKeyALPFESOXONAOKI-UHFFFAOYSA-N
XLogP1.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 78759962
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
(2-oxo-2-piperidin-1-ylethyl) propanoate
CID 57259337
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-cyclopropylbut-2-enoate
CID 75363686
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
(2-oxo-2-piperidin-1-ylethyl) carbamate
CID 175217966
1-acetyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110741930
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
ethyl 1-[2-(1-propylsulfonylpyrrolidine-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55442436
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 5083374

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate (CID 78763820) is [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCC(=O)N2CCCCCC2)CC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate?
The InChIKey is ALPFESOXONAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-13(19)17-10-6-14(7-11-17)16(21)22-12-15(20)18-8-4-2-3-5-9-18/h14H,2-12H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate is sourced from PubChem (CID 78763820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).