tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C13H21NO2 — CID 19955570

IUPACtert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC=C1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C13H21NO2/c1-9-5-10-7-14(8-11(10)6-9)12(15)16-13(2,3)4/h10-11H,1,5-8H2,2-4H3
InChIKeyQCJGDXIONIXKEH-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.82
Rot. Bonds

About tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 19955570) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID19955570
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC=C1CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C13H21NO2/c1-9-5-10-7-14(8-11(10)6-9)12(15)16-13(2,3)4/h10-11H,1,5-8H2,2-4H3
InChIKeyQCJGDXIONIXKEH-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 124675485
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 19955570) is tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is C=C1CC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is QCJGDXIONIXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-5-10-7-14(8-11(10)6-9)12(15)16-13(2,3)4/h10-11H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 19955570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).