1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone

C20H24F3NO4 — CID 11372952

IUPAC1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)O[C@@H]2[C@@H](CN(C(=O)C(F)(F)F)[C@H]2/C=C/CCOCc2ccccc2)O1
InChIInChI=1S/C20H24F3NO4/c1-19(2)27-16-12-24(18(25)20(21,22)23)15(17(16)28-19)10-6-7-11-26-13-14-8-4-3-5-9-14/h3-6,8-10,15-17H,7,11-13H2,1-2H3/b10-6+/t15-,16+,17-/m0/s1
InChIKeyCBNAZWWNNOPFFB-CQHHLICSSA-N
MW399.41 g/mol
LogP3.44
Rot. Bonds6

About 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone

1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 11372952) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
PubChem CID11372952
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Name1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)O[C@@H]2[C@@H](CN(C(=O)C(F)(F)F)[C@H]2/C=C/CCOCc2ccccc2)O1
InChIInChI=1S/C20H24F3NO4/c1-19(2)27-16-12-24(18(25)20(21,22)23)15(17(16)28-19)10-6-7-11-26-13-14-8-4-3-5-9-14/h3-6,8-10,15-17H,7,11-13H2,1-2H3/b10-6+/t15-,16+,17-/m0/s1
InChIKeyCBNAZWWNNOPFFB-CQHHLICSSA-N
XLogP3.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.44
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 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
(1S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 57961466
benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58208609
benzyl N-[5-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-2-methyl-5-oxopentan-2-yl]carbamate
CID 67047525
(1S,2R,8aS)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-one
CID 86636010
2,2-difluoro-1-((4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)oxazolidin-3-yl)ethanone
CID 86695414
2,2-difluoro-1-[(4R,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
CID 89797260
2,2-Difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone
CID 123592941
benzyl (3R,3aR,6S,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 140192133
(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-(4-fluorophenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 143583494

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone (CID 11372952) is 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone is CC1(C)O[C@@H]2[C@@H](CN(C(=O)C(F)(F)F)[C@H]2/C=C/CCOCc2ccccc2)O1.
What is the InChIKey of 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is CBNAZWWNNOPFFB-CQHHLICSSA-N. The full InChI is InChI=1S/C20H24F3NO4/c1-19(2)27-16-12-24(18(25)20(21,22)23)15(17(16)28-19)10-6-7-11-26-13-14-8-4-3-5-9-14/h3-6,8-10,15-17H,7,11-13H2,1-2H3/b10-6+/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone?
1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 399.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-2,2-dimethyl-4-[(E)-4-phenylmethoxybut-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).