2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one

C12H23NO — CID 118444436

IUPAC2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CC[C@@](C)(C(C)C)C1
InChIInChI=1S/C12H23NO/c1-9(2)11(14)13-7-6-12(5,8-13)10(3)4/h9-10H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyCJZDWJGUQXQTTH-GFCCVEGCSA-N
MW197.32 g/mol
LogP2.54
Rot. Bonds2

About 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one

2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 118444436) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
PubChem CID118444436
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CC[C@@](C)(C(C)C)C1
InChIInChI=1S/C12H23NO/c1-9(2)11(14)13-7-6-12(5,8-13)10(3)4/h9-10H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyCJZDWJGUQXQTTH-GFCCVEGCSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-hydroxy-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444442
(2R)-2-hydroxy-3-methyl-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
CID 118444443
1-(3,3-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one;ethane
CID 177053716
(2R)-2-amino-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]butan-1-one
CID 118444601
3-methyl-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
(3-hydroxyazetidin-1-yl)-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 118444533
(3-fluoroazetidin-3-yl)-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 118444517
1-(4-amino-4-methylpiperidin-1-yl)-2-methylpropan-1-one;hydrochloride
CID 130891514
1-(azetidin-1-yl)-2-methylpropan-1-one;1-(3,3-difluoropyrrolidin-1-yl)-2-methylpropan-1-one;methane
CID 158658262
[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 118444545
2-methyl-1-(1-thia-4,7-diazaspiro[4.4]nonan-7-yl)propan-1-one
CID 169318479
1-(7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
CID 130721457

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one (CID 118444436) is 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CC[C@@](C)(C(C)C)C1.
What is the InChIKey of 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is CJZDWJGUQXQTTH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H23NO/c1-9(2)11(14)13-7-6-12(5,8-13)10(3)4/h9-10H,6-8H2,1-5H3/t12-/m1/s1.
What are the key properties of 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one?
2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118444436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).