N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C13H21N3O — CID 102891918

IUPACN-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCN(CCC#N)C(=O)C1NCC2CCCC21
InChIInChI=1S/C13H21N3O/c1-2-16(8-4-7-14)13(17)12-11-6-3-5-10(11)9-15-12/h10-12,15H,2-6,8-9H2,1H3
InChIKeyKBJYDRSSJLHLLY-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.14
Rot. Bonds4

About N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102891918) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102891918
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCCN(CCC#N)C(=O)C1NCC2CCCC21
InChIInChI=1S/C13H21N3O/c1-2-16(8-4-7-14)13(17)12-11-6-3-5-10(11)9-15-12/h10-12,15H,2-6,8-9H2,1H3
InChIKeyKBJYDRSSJLHLLY-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102891918) is N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is CCN(CCC#N)C(=O)C1NCC2CCCC21.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is KBJYDRSSJLHLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-16(8-4-7-14)13(17)12-11-6-3-5-10(11)9-15-12/h10-12,15H,2-6,8-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 235.33 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102891918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).