(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H19NO3S — CID 125221252

IUPAC(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCO[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)/C=C/c1cccs1
InChIInChI=1S/C15H19NO3S/c1-18-13-6-5-12-15(13)19-9-8-16(12)14(17)7-4-11-3-2-10-20-11/h2-4,7,10,12-13,15H,5-6,8-9H2,1H3/b7-4+/t12-,13-,15+/m1/s1
InChIKeyWKTOROXIRSZUHI-FOXZNFBVSA-N
MW293.39 g/mol
LogP2.17
Rot. Bonds3

About (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 125221252) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID125221252
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCO[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)/C=C/c1cccs1
InChIInChI=1S/C15H19NO3S/c1-18-13-6-5-12-15(13)19-9-8-16(12)14(17)7-4-11-3-2-10-20-11/h2-4,7,10,12-13,15H,5-6,8-9H2,1H3/b7-4+/t12-,13-,15+/m1/s1
InChIKeyWKTOROXIRSZUHI-FOXZNFBVSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 98811704
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 97365229
[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-naphthalen-2-ylmethanone
CID 124792115
[(4aR,7S,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133137733
[(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
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 97365768
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 97365268
[(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
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
CID 97365261
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 58610077
(E)-1-(2-methyl-1,3-thiazolidin-3-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 122331674

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 125221252) is (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one is CO[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WKTOROXIRSZUHI-FOXZNFBVSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-18-13-6-5-12-15(13)19-9-8-16(12)14(17)7-4-11-3-2-10-20-11/h2-4,7,10,12-13,15H,5-6,8-9H2,1H3/b7-4+/t12-,13-,15+/m1/s1.
What are the key properties of (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 293.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 125221252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).