ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

C13H21NO2 — CID 91121949

IUPACethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCC.CCOC(=O)C1=C(C)C2CC=CC2N1
InChIInChI=1S/C11H15NO2.C2H6/c1-3-14-11(13)10-7(2)8-5-4-6-9(8)12-10;1-2/h4,6,8-9,12H,3,5H2,1-2H3;1-2H3
InChIKeyNPLCTZPLOMIAJJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.40
Rot. Bonds2

About ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate

ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 91121949) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID91121949
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESCC.CCOC(=O)C1=C(C)C2CC=CC2N1
InChIInChI=1S/C11H15NO2.C2H6/c1-3-14-11(13)10-7(2)8-5-4-6-9(8)12-10;1-2/h4,6,8-9,12H,3,5H2,1-2H3;1-2H3
InChIKeyNPLCTZPLOMIAJJ-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate (CID 91121949) is ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is CC.CCOC(=O)C1=C(C)C2CC=CC2N1.
What is the InChIKey of ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is NPLCTZPLOMIAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-3-14-11(13)10-7(2)8-5-4-6-9(8)12-10;1-2/h4,6,8-9,12H,3,5H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate?
ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-methyl-1,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 91121949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).