N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C14H22N2O — CID 106230709

IUPACN-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESC#CC(CCC)NC(=O)C1NCC2CCCC21
InChIInChI=1S/C14H22N2O/c1-3-6-11(4-2)16-14(17)13-12-8-5-7-10(12)9-15-13/h2,10-13,15H,3,5-9H2,1H3,(H,16,17)
InChIKeyZQBWWHSXTQKDJV-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.29
Rot. Bonds4

About N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 106230709) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID106230709
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC NameN-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESC#CC(CCC)NC(=O)C1NCC2CCCC21
InChIInChI=1S/C14H22N2O/c1-3-6-11(4-2)16-14(17)13-12-8-5-7-10(12)9-15-13/h2,10-13,15H,3,5-9H2,1H3,(H,16,17)
InChIKeyZQBWWHSXTQKDJV-UHFFFAOYSA-N
XLogP1.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
(3aS,6aR)-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 175890742
N-(1,3-dihydroxypropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893232
N-(2-methylpentan-3-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892730
N-hex-1-yn-3-yl-3-methylpyrrolidine-2-carboxamide
CID 106230636
N-(4-ethylsulfanylbutan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893859
N-[2-(2-hydroxyethyl)pentyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 106116618
N-hex-1-yn-3-ylpiperidine-3-carboxamide
CID 106230711
N-(1-amino-1-oxopropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890661
N-(2-methylpropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890096
methyl (2S)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)propanoate
CID 102891196
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid
CID 102892098

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 106230709) is N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is C#CC(CCC)NC(=O)C1NCC2CCCC21.
What is the InChIKey of N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is ZQBWWHSXTQKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-6-11(4-2)16-14(17)13-12-8-5-7-10(12)9-15-13/h2,10-13,15H,3,5-9H2,1H3,(H,16,17).
What are the key properties of N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 234.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 106230709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).