2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one

C16H27NO2 — CID 62614042

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN2CCOC3CCCC32)C1
InChIInChI=1S/C16H27NO2/c1-2-12-6-7-15(18)13(10-12)11-17-8-9-19-16-5-3-4-14(16)17/h12-14,16H,2-11H2,1H3
InChIKeyDXOBCACHXCXKCF-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.64
Rot. Bonds3

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one (PubChem CID 62614042) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one
PubChem CID62614042
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN2CCOC3CCCC32)C1
InChIInChI=1S/C16H27NO2/c1-2-12-6-7-15(18)13(10-12)11-17-8-9-19-16-5-3-4-14(16)17/h12-14,16H,2-11H2,1H3
InChIKeyDXOBCACHXCXKCF-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one (CID 62614042) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(CN2CCOC3CCCC32)C1.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one?
The InChIKey is DXOBCACHXCXKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-12-6-7-15(18)13(10-12)11-17-8-9-19-16-5-3-4-14(16)17/h12-14,16H,2-11H2,1H3.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one has a molecular weight of 265.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-ethylcyclohexan-1-one is sourced from PubChem (CID 62614042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).