5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one

C17H29NO2 — CID 79569324

IUPAC5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CCC2CCCC2=O)CC1
InChIInChI=1S/C17H29NO2/c1-17(2,3)14-7-8-16(20)18(12-10-14)11-9-13-5-4-6-15(13)19/h13-14H,4-12H2,1-3H3
InChIKeyQTCXBAQQVWALAP-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.42
Rot. Bonds3

About 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one

5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one (PubChem CID 79569324) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
PubChem CID79569324
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(CCC2CCCC2=O)CC1
InChIInChI=1S/C17H29NO2/c1-17(2,3)14-7-8-16(20)18(12-10-14)11-9-13-5-4-6-15(13)19/h13-14H,4-12H2,1-3H3
InChIKeyQTCXBAQQVWALAP-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one?
The IUPAC name of 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one (CID 79569324) is 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one is CC(C)(C)C1CCC(=O)N(CCC2CCCC2=O)CC1.
What is the InChIKey of 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one?
The InChIKey is QTCXBAQQVWALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-17(2,3)14-7-8-16(20)18(12-10-14)11-9-13-5-4-6-15(13)19/h13-14H,4-12H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one?
5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one has a molecular weight of 279.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(2-oxocyclopentyl)ethyl]azepan-2-one is sourced from PubChem (CID 79569324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).