1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone

C16H25NO3 — CID 97365292

IUPAC1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C16H25NO3/c1-2-19-14-8-7-13-16(14)20-10-9-17(13)15(18)11-12-5-3-4-6-12/h3,5,12-14,16H,2,4,6-11H2,1H3/t12-,13+,14-,16-/m1/s1
InChIKeyDUVFWZWEMCJEPI-HLPPOEQASA-N
MW279.38 g/mol
LogP2.14
Rot. Bonds4

About 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone

1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone (PubChem CID 97365292) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
PubChem CID97365292
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C16H25NO3/c1-2-19-14-8-7-13-16(14)20-10-9-17(13)15(18)11-12-5-3-4-6-12/h3,5,12-14,16H,2,4,6-11H2,1H3/t12-,13+,14-,16-/m1/s1
InChIKeyDUVFWZWEMCJEPI-HLPPOEQASA-N
XLogP2.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 97365810
1-[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopent-2-en-1-ylethanone
CID 131661730
1-[(4aS,7R,7aR)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 97365529
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97365296
1-[(4aS,7S,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97388065
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97365821
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822
[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133139635
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133142735
1-[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopentylethanone
CID 97365183
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone
CID 124826721
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
CID 97365304

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone?
The IUPAC name of 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone (CID 97365292) is 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone is CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C[C@@H]1C=CCC1.
What is the InChIKey of 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone?
The InChIKey is DUVFWZWEMCJEPI-HLPPOEQASA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-19-14-8-7-13-16(14)20-10-9-17(13)15(18)11-12-5-3-4-6-12/h3,5,12-14,16H,2,4,6-11H2,1H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone?
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone has a molecular weight of 279.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone is sourced from PubChem (CID 97365292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).