1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile

C17H30N2O — CID 175130811

IUPAC1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile
SMILESCCCCCCCC(CC)C1C(C#N)CCN1C(C)=O
InChIInChI=1S/C17H30N2O/c1-4-6-7-8-9-10-15(5-2)17-16(13-18)11-12-19(17)14(3)20/h15-17H,4-12H2,1-3H3
InChIKeyAUEIVEBXUHBHQK-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.13
Rot. Bonds8

About 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile

1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile (PubChem CID 175130811) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile
PubChem CID175130811
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile
SMILESCCCCCCCC(CC)C1C(C#N)CCN1C(C)=O
InChIInChI=1S/C17H30N2O/c1-4-6-7-8-9-10-15(5-2)17-16(13-18)11-12-19(17)14(3)20/h15-17H,4-12H2,1-3H3
InChIKeyAUEIVEBXUHBHQK-UHFFFAOYSA-N
XLogP4.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-amino-1-pentadecan-8-ylpiperidine-3-carbonitrile
CID 134267182
2-[10-cyclopropyldodecyl(dodecyl)amino]-1-[4-[2-[2-(didodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 145405386
butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
4-cyclopropylheptadecanoic acid
CID 68637833
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 18611381
nonan-3-ylcyclopentane
CID 19893531
6-pentadecan-3-ylcycloundecane-1-carboxylic acid
CID 71129172
1-methyl-3-tridecan-7-ylpyrrolidine
CID 129157230
1-methyl-3-tetradecan-7-ylpyrrolidine
CID 166688622
2-cyanoheptadecanoic acid
CID 87316675
2-cyanononadecanoic acid
CID 87316687
5-cyclopropyl-2-pentyldecanenitrile
CID 67872416

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile (CID 175130811) is 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile is CCCCCCCC(CC)C1C(C#N)CCN1C(C)=O.
What is the InChIKey of 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile?
The InChIKey is AUEIVEBXUHBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-6-7-8-9-10-15(5-2)17-16(13-18)11-12-19(17)14(3)20/h15-17H,4-12H2,1-3H3.
What are the key properties of 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile?
1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile has a molecular weight of 278.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-decan-3-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 175130811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).