[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone

C17H25NO3 — CID 97365901

IUPAC[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CCO[C@H]2[C@@H](OCC3CC3)CC[C@@H]21
InChIInChI=1S/C17H25NO3/c19-17(13-3-1-2-4-13)18-9-10-20-16-14(18)7-8-15(16)21-11-12-5-6-12/h3,12,14-16H,1-2,4-11H2/t14-,15-,16+/m0/s1
InChIKeyGYHBKXLJZPZVGM-HRCADAONSA-N
MW291.39 g/mol
LogP2.28
Rot. Bonds4

About [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone

[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone (PubChem CID 97365901) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
PubChem CID97365901
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone
SMILESO=C(C1=CCCC1)N1CCO[C@H]2[C@@H](OCC3CC3)CC[C@@H]21
InChIInChI=1S/C17H25NO3/c19-17(13-3-1-2-4-13)18-9-10-20-16-14(18)7-8-15(16)21-11-12-5-6-12/h3,12,14-16H,1-2,4-11H2/t14-,15-,16+/m0/s1
InChIKeyGYHBKXLJZPZVGM-HRCADAONSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365418
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 97388163
[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97365911
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
[(4aS,7R,7aR)-7-(cyclopentylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837476
1-[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 97365416
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
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 97486516
[(3aS,7R,7aS)-7-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(2-methylfuran-3-yl)methanone
CID 97485675
[(4aS,7R,7aR)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827340
1-[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155841174

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
The IUPAC name of [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone (CID 97365901) is [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
The canonical SMILES for [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone is O=C(C1=CCCC1)N1CCO[C@H]2[C@@H](OCC3CC3)CC[C@@H]21.
What is the InChIKey of [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
The InChIKey is GYHBKXLJZPZVGM-HRCADAONSA-N. The full InChI is InChI=1S/C17H25NO3/c19-17(13-3-1-2-4-13)18-9-10-20-16-14(18)7-8-15(16)21-11-12-5-6-12/h3,12,14-16H,1-2,4-11H2/t14-,15-,16+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone?
[(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone has a molecular weight of 291.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(cyclopenten-1-yl)methanone is sourced from PubChem (CID 97365901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).