1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one

C13H19NO3 — CID 11042761

IUPAC1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
SMILESC=CCC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=C
InChIInChI=1S/C13H19NO3/c1-5-7-11(15)14-8-10-12(9(14)6-2)17-13(3,4)16-10/h5-6,9-10,12H,1-2,7-8H2,3-4H3/t9-,10-,12+/m1/s1
InChIKeyLAMOUGASDILSPM-FOGDFJRCSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds3

About 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one

1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one (PubChem CID 11042761) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
PubChem CID11042761
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
SMILESC=CCC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=C
InChIInChI=1S/C13H19NO3/c1-5-7-11(15)14-8-10-12(9(14)6-2)17-13(3,4)16-10/h5-6,9-10,12H,1-2,7-8H2,3-4H3/t9-,10-,12+/m1/s1
InChIKeyLAMOUGASDILSPM-FOGDFJRCSA-N
XLogP1.48
TPSA38.77 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 ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one with MolForge

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Related Compounds

tert-butyl (3aR,4S,6aS)-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11198624
tert-butyl (3aS,4R,6aR)-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10860776
(3aR,9aR,9bS)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 11117290
[(3S,4S,5S)-4-acetyloxy-1-but-3-enoyl-5-ethenylpyrrolidin-3-yl] acetate
CID 11300502
tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 15357900
(3aS,6S,6aS)-2,2-dimethyl-5,6-bis(prop-2-enyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
CID 24755874
tert-butyl (3aS,4S,6R,6aR)-4-ethenyl-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 44238593
(3aS,9aS,9bR)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 101113678
tert-butyl (3aS,4S,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 101842944
1-[(3aS,4S,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]prop-2-en-1-one
CID 101842946
(3aR,8aS,8bS)-2,2-dimethyl-3a,4,8a,8b-tetrahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 101842947
tert-butyl (3aR,4R,6aS)-2,2-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102356914

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
The IUPAC name of 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one (CID 11042761) is 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one is C=CCC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@H]1C=C.
What is the InChIKey of 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
The InChIKey is LAMOUGASDILSPM-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-7-11(15)14-8-10-12(9(14)6-2)17-13(3,4)16-10/h5-6,9-10,12H,1-2,7-8H2,3-4H3/t9-,10-,12+/m1/s1.
What are the key properties of 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one is sourced from PubChem (CID 11042761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).