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

C17H27NO6 — CID 11198624

IUPACtert-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
SMILESCOC(=O)C/C=C/[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO6/c1-16(2,3)24-15(20)18-10-12-14(23-17(4,5)22-12)11(18)8-7-9-13(19)21-6/h7-8,11-12,14H,9-10H2,1-6H3/b8-7+/t11-,12-,14+/m0/s1
InChIKeyLRLBJEYDXPAFSC-TVNSFQILSA-N
MW341.40 g/mol
LogP2.25
Rot. Bonds3

About 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

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 (PubChem CID 11198624) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11198624
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nametert-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
SMILESCOC(=O)C/C=C/[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO6/c1-16(2,3)24-15(20)18-10-12-14(23-17(4,5)22-12)11(18)8-7-9-13(19)21-6/h7-8,11-12,14H,9-10H2,1-6H3/b8-7+/t11-,12-,14+/m0/s1
InChIKeyLRLBJEYDXPAFSC-TVNSFQILSA-N
XLogP2.25
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3aR,4S,6aS)-4-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11450682
Zpyookyetczkil-srqzbijssa-
CID 21586010
Tert-butyl spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
CID 59737053
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
tert-butyl (3aR,4S,6aS)-4-[(E)-4-hydroxybut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11034344
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
tert-butyl (3aS,4R,6aR)-4-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11046107
(3aR,9aR,9bS)-2,2-dimethyl-4,7,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 11117290
tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
CID 11149454
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
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
tert-butyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 21573325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C/C=C/[C@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LRLBJEYDXPAFSC-TVNSFQILSA-N. The full InChI is InChI=1S/C17H27NO6/c1-16(2,3)24-15(20)18-10-12-14(23-17(4,5)22-12)11(18)8-7-9-13(19)21-6/h7-8,11-12,14H,9-10H2,1-6H3/b8-7+/t11-,12-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 341.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11198624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).