(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one

C15H23NO2 — CID 102084985

IUPAC(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one
SMILESC=CCN1C(=O)O[C@H](C)[C@H]2CCC[C@]21C/C=C\C
InChIInChI=1S/C15H23NO2/c1-4-6-9-15-10-7-8-13(15)12(3)18-14(17)16(15)11-5-2/h4-6,12-13H,2,7-11H2,1,3H3/b6-4-/t12-,13-,15-/m1/s1
InChIKeyMJFIGYYHIHUOEM-ANQVKFEISA-N
MW249.35 g/mol
LogP3.52
Rot. Bonds4

About (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one

(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one (PubChem CID 102084985) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one
PubChem CID102084985
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one
SMILESC=CCN1C(=O)O[C@H](C)[C@H]2CCC[C@]21C/C=C\C
InChIInChI=1S/C15H23NO2/c1-4-6-9-15-10-7-8-13(15)12(3)18-14(17)16(15)11-5-2/h4-6,12-13H,2,7-11H2,1,3H3/b6-4-/t12-,13-,15-/m1/s1
InChIKeyMJFIGYYHIHUOEM-ANQVKFEISA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one with MolForge

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Related Compounds

4,4-dimethyl-3-prop-2-enyl-1,3-oxazolidin-2-one
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7a-but-2-enyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 57131751
2-oxo-3-prop-2-enyl-1,3-oxazinane-6-carbonitrile
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4-but-2-enyl-4-prop-2-enylpyrazolidine-3,5-dione
CID 67259370
1-[(E)-but-2-enyl]-3-methyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 107898199
8-cyclohexyl-6-prop-2-enyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64878683
4-imino-1-prop-2-enyl-8-propyl-1,3-diazaspiro[4.6]undecan-2-one
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6-[(E)-but-2-enyl]-8-propyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 107898216
4-amino-7-propan-2-yl-1-prop-2-enyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 107450747
4-ethenyl-4-methyl-1-prop-2-enylazetidin-2-one
CID 45088285
8,16-bis(prop-2-enyl)-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257030

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one?
The IUPAC name of (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one (CID 102084985) is (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one.
What is the SMILES notation for (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one?
The canonical SMILES for (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one is C=CCN1C(=O)O[C@H](C)[C@H]2CCC[C@]21C/C=C\C.
What is the InChIKey of (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one?
The InChIKey is MJFIGYYHIHUOEM-ANQVKFEISA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-6-9-15-10-7-8-13(15)12(3)18-14(17)16(15)11-5-2/h4-6,12-13H,2,7-11H2,1,3H3/b6-4-/t12-,13-,15-/m1/s1.
What are the key properties of (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one?
(4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one has a molecular weight of 249.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-7a-[(Z)-but-2-enyl]-4-methyl-1-prop-2-enyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-2-one is sourced from PubChem (CID 102084985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).