methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile

C14H26N2O — CID 162067522

IUPACmethane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESC.CC(C)C(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C
InChIInChI=1S/C13H22N2O.CH4/c1-8(2)13(16)12-6-11(7-14)10(5)15(12)9(3)4;/h8-12H,6H2,1-5H3;1H4/t10-,11-,12-;/m0./s1
InChIKeyZAQNBNOZPSSVFM-LFELFHSZSA-N
MW238.37 g/mol
LogP2.86
Rot. Bonds3

About methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile

methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 162067522) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Namemethane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID162067522
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Namemethane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESC.CC(C)C(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C
InChIInChI=1S/C13H22N2O.CH4/c1-8(2)13(16)12-6-11(7-14)10(5)15(12)9(3)4;/h8-12H,6H2,1-5H3;1H4/t10-,11-,12-;/m0./s1
InChIKeyZAQNBNOZPSSVFM-LFELFHSZSA-N
XLogP2.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,4R,5S)-4-fluoro-5-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532889
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpentan-1-one
CID 130410184
1-[(4R)-4-fluoro-5-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 138700756
(2S,3R,5S)-5-[4-[(2S,3R,5S)-3-fluoro-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylbutanoyl]-2-methyl-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 138700773
1-[(2S,5S)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 176638430
1-[(2S,5R)-5-(fluoromethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 176638466
1-(1-Methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone
CID 18740800
1-(4-Hexyl-1-methylpyrrolidin-2-yl)ethanone
CID 20647147
2-Methyl-1-(3-methyl-1-propan-2-ylpyrrolidin-2-yl)propan-1-one
CID 20659584
2-Methyl-1-(5-methyl-1-propan-2-ylpyrrolidin-2-yl)propan-1-one
CID 20659587
1-(4-Ethyl-1-propan-2-ylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 20743611
1-(1-Tert-butyl-4-ethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 20752718

Frequently Asked Questions

What is the IUPAC name of methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile (CID 162067522) is methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile is C.CC(C)C(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C.
What is the InChIKey of methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is ZAQNBNOZPSSVFM-LFELFHSZSA-N. The full InChI is InChI=1S/C13H22N2O.CH4/c1-8(2)13(16)12-6-11(7-14)10(5)15(12)9(3)4;/h8-12H,6H2,1-5H3;1H4/t10-,11-,12-;/m0./s1.
What are the key properties of methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 238.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 162067522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).