tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate

C13H19NO4 — CID 11149454

IUPACtert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1C1(C2)OCCO1
InChIInChI=1S/C13H19NO4/c1-12(2,3)18-11(15)14-9-4-5-10(14)13(8-9)16-6-7-17-13/h4-5,9-10H,6-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyOYKIRMHKXLMIDE-ZJUUUORDSA-N
MW253.30 g/mol
LogP1.68
Rot. Bonds

About tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate

tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate (PubChem CID 11149454) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
PubChem CID11149454
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1C1(C2)OCCO1
InChIInChI=1S/C13H19NO4/c1-12(2,3)18-11(15)14-9-4-5-10(14)13(8-9)16-6-7-17-13/h4-5,9-10H,6-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyOYKIRMHKXLMIDE-ZJUUUORDSA-N
XLogP1.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.68
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 (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 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 (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
tert-butyl (3aR,4R,6aS)-4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21586012
tert-butyl (1S,2S,6R,7R)-8-butyl-4,4-dimethyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 23251576
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
tert-butyl (1R,2R,6S,7S)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
CID 44238748
tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate
CID 44516700
tert-butyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 52916323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The IUPAC name of tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate (CID 11149454) is tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate.
What is the SMILES notation for tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The canonical SMILES for tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C=C[C@H]1C1(C2)OCCO1.
What is the InChIKey of tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
The InChIKey is OYKIRMHKXLMIDE-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2,3)18-11(15)14-9-4-5-10(14)13(8-9)16-6-7-17-13/h4-5,9-10H,6-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate?
tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1'S,4'S)-spiro[1,3-dioxolane-2,5'-7-azabicyclo[2.2.1]hept-2-ene]-7'-carboxylate is sourced from PubChem (CID 11149454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).