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

C13H21NO3 — CID 103057804

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
SMILESO=C1CCOCC1CN1CCOC2CCCC21
InChIInChI=1S/C13H21NO3/c15-12-4-6-16-9-10(12)8-14-5-7-17-13-3-1-2-11(13)14/h10-11,13H,1-9H2
InChIKeyGTAWFNMDMOSTJQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.85
Rot. Bonds2

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

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one (PubChem CID 103057804) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
PubChem CID103057804
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
SMILESO=C1CCOCC1CN1CCOC2CCCC21
InChIInChI=1S/C13H21NO3/c15-12-4-6-16-9-10(12)8-14-5-7-17-13-3-1-2-11(13)14/h10-11,13H,1-9H2
InChIKeyGTAWFNMDMOSTJQ-UHFFFAOYSA-N
XLogP0.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
CID 103058212
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxolan-3-amine
CID 66236927
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethyloxan-4-amine
CID 103059310
3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103057762
4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62227452
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one
CID 64736989
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxan-4-one
CID 107228846
2-[(3-methylmorpholin-4-yl)methyl]cycloheptan-1-one
CID 62613023
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
4-[(2-methylpiperidin-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 106741006

Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one (CID 103057804) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one is O=C1CCOCC1CN1CCOC2CCCC21.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one?
The InChIKey is GTAWFNMDMOSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c15-12-4-6-16-9-10(12)8-14-5-7-17-13-3-1-2-11(13)14/h10-11,13H,1-9H2.
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one has a molecular weight of 239.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one is sourced from PubChem (CID 103057804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).