N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide

C12H20N2O — CID 106230731

IUPACN-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide
SMILESC#CC(CCC)NC(=O)C1(C)CCCN1
InChIInChI=1S/C12H20N2O/c1-4-7-10(5-2)14-11(15)12(3)8-6-9-13-12/h2,10,13H,4,6-9H2,1,3H3,(H,14,15)
InChIKeyXQYIHJZEBQUBKU-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.05
Rot. Bonds4

About N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide

N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide (PubChem CID 106230731) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide
PubChem CID106230731
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC NameN-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide
SMILESC#CC(CCC)NC(=O)C1(C)CCCN1
InChIInChI=1S/C12H20N2O/c1-4-7-10(5-2)14-11(15)12(3)8-6-9-13-12/h2,10,13H,4,6-9H2,1,3H3,(H,14,15)
InChIKeyXQYIHJZEBQUBKU-UHFFFAOYSA-N
XLogP1.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
CID 103528999
N-(4-methoxybutan-2-yl)-2-methylpyrrolidine-2-carboxamide
CID 64605467
N-[(2S)-1-hydroxypropan-2-yl]-2-methylpiperidine-2-carboxamide
CID 107218975
N-but-3-en-2-yl-2-methylpyrrolidine-2-carboxamide
CID 115747650
N-[1-(ethylamino)-1-oxopropan-2-yl]-2-methylpiperidine-2-carboxamide
CID 113368563
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
(2R)-5-methoxy-2-[(2-methylpyrrolidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 103870614
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylpyrrolidine-2-carboxamide;hydrochloride
CID 110012111
(2R)-2-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]piperidine-2-carboxamide
CID 99853203
N-hex-1-yn-3-ylpiperidine-3-carboxamide
CID 106230711
(2S)-3-hydroxy-2-[(2-methylpiperidine-2-carbonyl)amino]propanoic acid
CID 104596612

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide (CID 106230731) is N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide is C#CC(CCC)NC(=O)C1(C)CCCN1.
What is the InChIKey of N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide?
The InChIKey is XQYIHJZEBQUBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-7-10(5-2)14-11(15)12(3)8-6-9-13-12/h2,10,13H,4,6-9H2,1,3H3,(H,14,15).
What are the key properties of N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide?
N-hex-1-yn-3-yl-2-methylpyrrolidine-2-carboxamide has a molecular weight of 208.30 g/mol, XLogP of 1.05, 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-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 106230731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).