(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C13H19NO3 — CID 11118079

IUPAC(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1[C@H](C(C)=O)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C13H19NO3/c1-5-6-9-10-7-17-13(3,4)14(10)12(16)11(9)8(2)15/h5,9-11H,1,6-7H2,2-4H3/t9-,10-,11+/m1/s1
InChIKeyKMFMNDHCKCJXSM-MXWKQRLJSA-N
MW237.30 g/mol
LogP1.36
Rot. Bonds3

About (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11118079) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11118079
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1[C@H](C(C)=O)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C13H19NO3/c1-5-6-9-10-7-17-13(3,4)14(10)12(16)11(9)8(2)15/h5,9-11H,1,6-7H2,2-4H3/t9-,10-,11+/m1/s1
InChIKeyKMFMNDHCKCJXSM-MXWKQRLJSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340
(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734576
(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
CID 134968088
(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 134982686
(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135040404
6-(2-Cyclohexen-1-yl)tetrahydro-3,3-dimethyl-3H,5H-pyrrolo[1,2-c]oxazol-5-one
CID 20226716
(6R)-3-cyclohexyl-6-methyl-6-prop-2-enyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863989
(6R)-3-cyclohexyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863990
(6R)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863991
(6S)-3-cyclohexyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863993
3-Cyclohexyl-6,6-bis(prop-2-enyl)-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 23360064

Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 11118079) is (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C=CC[C@H]1[C@H](C(C)=O)C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is KMFMNDHCKCJXSM-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-9-10-7-17-13(3,4)14(10)12(16)11(9)8(2)15/h5,9-11H,1,6-7H2,2-4H3/t9-,10-,11+/m1/s1.
What are the key properties of (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 237.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11118079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).