tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C14H23NO4 — CID 15357900

IUPACtert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-9-11-10(17-14(5,6)18-11)8-15(9)12(16)19-13(2,3)4/h7,9-11H,1,8H2,2-6H3/t9-,10-,11+/m1/s1
InChIKeyPQPHDAUOHNFQDX-MXWKQRLJSA-N
MW269.34 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 15357900) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID15357900
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-7-9-11-10(17-14(5,6)18-11)8-15(9)12(16)19-13(2,3)4/h7,9-11H,1,8H2,2-6H3/t9-,10-,11+/m1/s1
InChIKeyPQPHDAUOHNFQDX-MXWKQRLJSA-N
XLogP2.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11846583
tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101551
tert-butyl (4R)-4-[(4S,5R)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90987068
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 (4S)-4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11484227
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 6-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 90946689
tert-butyl (3aS,6R,6aR)-6-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 143961894
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
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 (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
CID 11149454

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of 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) is tert-butyl (3aS,4R,6aR)-4-ethenyl-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 (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is 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 (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is PQPHDAUOHNFQDX-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H23NO4/c1-7-9-11-10(17-14(5,6)18-11)8-15(9)12(16)19-13(2,3)4/h7,9-11H,1,8H2,2-6H3/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 15357900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).