[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone

C17H23NO4 — CID 133135582

IUPAC[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
SMILESC=CCOCC1C[C@@H]2[C@@H](C1)OCCN2C(=O)c1occc1C
InChIInChI=1S/C17H23NO4/c1-3-6-20-11-13-9-14-15(10-13)21-8-5-18(14)17(19)16-12(2)4-7-22-16/h3-4,7,13-15H,1,5-6,8-11H2,2H3/t13?,14-,15-/m1/s1
InChIKeyWDUDOWUNNYJDRT-JVIGXAJISA-N
MW305.37 g/mol
LogP2.41
Rot. Bonds5

About [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone

[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 133135582) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
PubChem CID133135582
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
SMILESC=CCOCC1C[C@@H]2[C@@H](C1)OCCN2C(=O)c1occc1C
InChIInChI=1S/C17H23NO4/c1-3-6-20-11-13-9-14-15(10-13)21-8-5-18(14)17(19)16-12(2)4-7-22-16/h3-4,7,13-15H,1,5-6,8-11H2,2H3/t13?,14-,15-/m1/s1
InChIKeyWDUDOWUNNYJDRT-JVIGXAJISA-N
XLogP2.41
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone with MolForge

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Related Compounds

1,2-oxazol-5-yl-[6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 134078324
[(8aR)-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 133142985
(4aS,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124522318
[(4aS,7aS)-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 133141572
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
(3-chlorophenyl)-[6-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 155878449
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylfuran-2-yl)methanone
CID 98894959
[(4aS,6R,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 124790230
[6-(ethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 134078320
[(4aS,6S,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone
CID 97378238
[(4aR,6R,7aR)-6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-3-yl)methanone
CID 124520277
(4aR,6R,7aR)-N,N-dimethyl-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 97403816

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone (CID 133135582) is [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone is C=CCOCC1C[C@@H]2[C@@H](C1)OCCN2C(=O)c1occc1C.
What is the InChIKey of [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is WDUDOWUNNYJDRT-JVIGXAJISA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-6-20-11-13-9-14-15(10-13)21-8-5-18(14)17(19)16-12(2)4-7-22-16/h3-4,7,13-15H,1,5-6,8-11H2,2H3/t13?,14-,15-/m1/s1.
What are the key properties of [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone?
[(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 305.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aR)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 133135582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).