4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile

C12H19N3O — CID 178147690

IUPAC4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile
SMILESCC1CCN(C(=O)C2CCN(C#N)CC2)C1
InChIInChI=1S/C12H19N3O/c1-10-2-7-15(8-10)12(16)11-3-5-14(9-13)6-4-11/h10-11H,2-8H2,1H3
InChIKeyZTMWBYAQIGOYFI-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.05
Rot. Bonds1

About 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile

4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile (PubChem CID 178147690) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile
PubChem CID178147690
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile
SMILESCC1CCN(C(=O)C2CCN(C#N)CC2)C1
InChIInChI=1S/C12H19N3O/c1-10-2-7-15(8-10)12(16)11-3-5-14(9-13)6-4-11/h10-11H,2-8H2,1H3
InChIKeyZTMWBYAQIGOYFI-UHFFFAOYSA-N
XLogP1.05
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 90192135
cyclopropyl-(3,4-dimethylpiperidin-1-yl)methanone
CID 21061776
4-(3-methylpiperidine-1-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113005850
[(2S,4S)-2-methylpiperidin-4-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 120625537
(4S)-4-methylazepane-1-carbonitrile
CID 164921443
2-(azocan-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87012815
(4-methylpiperidin-1-yl)-(oxan-4-yl)methanone
CID 78803278
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 109146216
1-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]ethanone
CID 129355291
3-methyl-1-(3-methylpyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 80501516
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
(4-methylpiperidin-1-yl)-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3690578

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile?
The IUPAC name of 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile (CID 178147690) is 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile.
What is the SMILES notation for 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile?
The canonical SMILES for 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile is CC1CCN(C(=O)C2CCN(C#N)CC2)C1.
What is the InChIKey of 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile?
The InChIKey is ZTMWBYAQIGOYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10-2-7-15(8-10)12(16)11-3-5-14(9-13)6-4-11/h10-11H,2-8H2,1H3.
What are the key properties of 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile?
4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile has a molecular weight of 221.30 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile is sourced from PubChem (CID 178147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).