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

C12H19N3O — CID 102892986

IUPACN-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESN#CCCCNC(=O)C1NCC2CCCC21
InChIInChI=1S/C12H19N3O/c13-6-1-2-7-14-12(16)11-10-5-3-4-9(10)8-15-11/h9-11,15H,1-5,7-8H2,(H,14,16)
InChIKeySFIACJWGFYPCFP-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.79
Rot. Bonds4

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

N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102892986) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102892986
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESN#CCCCNC(=O)C1NCC2CCCC21
InChIInChI=1S/C12H19N3O/c13-6-1-2-7-14-12(16)11-10-5-3-4-9(10)8-15-11/h9-11,15H,1-5,7-8H2,(H,14,16)
InChIKeySFIACJWGFYPCFP-UHFFFAOYSA-N
XLogP0.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102892986) is N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is N#CCCCNC(=O)C1NCC2CCCC21.
What is the InChIKey of N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is SFIACJWGFYPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c13-6-1-2-7-14-12(16)11-10-5-3-4-9(10)8-15-11/h9-11,15H,1-5,7-8H2,(H,14,16).
What are the key properties of N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 221.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102892986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).