3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one

C12H23NO — CID 116592103

IUPAC3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1CCNC1C
InChIInChI=1S/C12H23NO/c1-4-5-9(2)8-12(14)11-6-7-13-10(11)3/h9-11,13H,4-8H2,1-3H3
InChIKeyPYSODVPHOQXOHX-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.38
Rot. Bonds5

About 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one

3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one (PubChem CID 116592103) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one
PubChem CID116592103
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one
SMILESCCCC(C)CC(=O)C1CCNC1C
InChIInChI=1S/C12H23NO/c1-4-5-9(2)8-12(14)11-6-7-13-10(11)3/h9-11,13H,4-8H2,1-3H3
InChIKeyPYSODVPHOQXOHX-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(2-methyloxolan-3-yl)hexan-1-one
CID 114968800
1-(2-methylpyrrolidin-3-yl)-2-propan-2-yloxyethanone
CID 116592045
1-(7-azabicyclo[2.2.1]heptan-2-yl)-3-methylhexan-1-one
CID 116575994
3-methyl-N-(2-methylpiperidin-4-yl)hexanamide
CID 120598747
(2R,3R)-2-methylpyrrolidine-3-carboxylic acid
CID 10887930
1-[4-(ethylamino)oxolan-3-yl]-3-methylhexan-1-one
CID 116588055
1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
CID 105091355
ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196
(2-methylpyrrolidin-3-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 102953558
4-methyl-6-[(2-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 79384720
2-methylpentyl 3-methylpyrrolidine-2-carboxylate
CID 103284116
2-methylpentyl 2-methylpiperidine-4-carboxylate
CID 106743825

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one (CID 116592103) is 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one is CCCC(C)CC(=O)C1CCNC1C.
What is the InChIKey of 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one?
The InChIKey is PYSODVPHOQXOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-5-9(2)8-12(14)11-6-7-13-10(11)3/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one?
3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpyrrolidin-3-yl)hexan-1-one is sourced from PubChem (CID 116592103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).