[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone

C16H21NO3S — CID 97365418

IUPAC[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCO[C@H]2[C@H](OCC3CC3)CC[C@@H]21
InChIInChI=1S/C16H21NO3S/c18-16(14-2-1-9-21-14)17-7-8-19-15-12(17)5-6-13(15)20-10-11-3-4-11/h1-2,9,11-13,15H,3-8,10H2/t12-,13+,15+/m0/s1
InChIKeyVBZAEFMTGJFFSX-GZBFAFLISA-N
MW307.41 g/mol
LogP2.55
Rot. Bonds4

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

[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone (PubChem CID 97365418) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
PubChem CID97365418
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCO[C@H]2[C@H](OCC3CC3)CC[C@@H]21
InChIInChI=1S/C16H21NO3S/c18-16(14-2-1-9-21-14)17-7-8-19-15-12(17)5-6-13(15)20-10-11-3-4-11/h1-2,9,11-13,15H,3-8,10H2/t12-,13+,15+/m0/s1
InChIKeyVBZAEFMTGJFFSX-GZBFAFLISA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone 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]-(5-methylthiophen-2-yl)methanone
CID 97388163
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365692
[(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
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,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
[(3R,3aR,7aS)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 124788976
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 133140875
[(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
[(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
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97422975
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(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) is [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCO[C@H]2[C@H](OCC3CC3)CC[C@@H]21.
What is the InChIKey of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is VBZAEFMTGJFFSX-GZBFAFLISA-N. The full InChI is InChI=1S/C16H21NO3S/c18-16(14-2-1-9-21-14)17-7-8-19-15-12(17)5-6-13(15)20-10-11-3-4-11/h1-2,9,11-13,15H,3-8,10H2/t12-,13+,15+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone?
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 307.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97365418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).