tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate

C13H19NO2 — CID 123997858

IUPACtert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESC=C1CC2CC=CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-9-8-10-6-5-7-11(10)14(9)12(15)16-13(2,3)4/h5,7,10-11H,1,6,8H2,2-4H3
InChIKeyZCLBWZHZBLHLCL-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.09
Rot. Bonds

About tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate

tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate (PubChem CID 123997858) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
PubChem CID123997858
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
SMILESC=C1CC2CC=CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-9-8-10-6-5-7-11(10)14(9)12(15)16-13(2,3)4/h5,7,10-11H,1,6,8H2,2-4H3
InChIKeyZCLBWZHZBLHLCL-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate (CID 123997858) is tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate is C=C1CC2CC=CC2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is ZCLBWZHZBLHLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-8-10-6-5-7-11(10)14(9)12(15)16-13(2,3)4/h5,7,10-11H,1,6,8H2,2-4H3.
What are the key properties of tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate?
tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 123997858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).