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

C17H27NO3 — CID 97365183

IUPAC1-[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopentylethanone
SMILESC=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CC1CCCC1
InChIInChI=1S/C17H27NO3/c1-2-10-20-15-8-7-14-17(15)21-11-9-18(14)16(19)12-13-5-3-4-6-13/h2,13-15,17H,1,3-12H2/t14-,15-,17-/m0/s1
InChIKeyVJMWXIXMWHGVNS-ZOBUZTSGSA-N
MW293.41 g/mol
LogP2.53
Rot. Bonds5

About 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

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 (PubChem CID 97365183) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopentylethanone
PubChem CID97365183
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-cyclopentylethanone
SMILESC=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CC1CCCC1
InChIInChI=1S/C17H27NO3/c1-2-10-20-15-8-7-14-17(15)21-11-9-18(14)16(19)12-13-5-3-4-6-13/h2,13-15,17H,1,3-12H2/t14-,15-,17-/m0/s1
InChIKeyVJMWXIXMWHGVNS-ZOBUZTSGSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-3-ylethanone
CID 97365846
1-[(4aS,7R,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131683806
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 97365844
[(4aR,7R,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124869693
[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
CID 97365195
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindol-3-yl)methanone
CID 97365849
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
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,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-phenoxyethanone
CID 97388159
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,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
N-[2-[(4aS,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]acetamide
CID 131662836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CC1CCCC1.
What is the InChIKey of 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?
The InChIKey is VJMWXIXMWHGVNS-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H27NO3/c1-2-10-20-15-8-7-14-17(15)21-11-9-18(14)16(19)12-13-5-3-4-6-13/h2,13-15,17H,1,3-12H2/t14-,15-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 293.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97365183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).