1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C13H22F2N2O — CID 118303126

IUPAC1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1
InChIInChI=1S/C13H22F2N2O/c1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10/h10-11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyJLSBMSNGARCLRN-NSHDSACASA-N
MW260.33 g/mol
LogP1.97
Rot. Bonds2

About 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 118303126) has the molecular formula C13H22F2N2O and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID118303126
Molecular FormulaC13H22F2N2O
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1
InChIInChI=1S/C13H22F2N2O/c1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10/h10-11H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyJLSBMSNGARCLRN-NSHDSACASA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-Difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
CID 67953860
1-(cis-4-Butyl-3-fluoropiperidin-1-yl)-2,2,2-trifluoroethan-1-one
CID 134827892
1-Isobutyl-4-(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)piperidine
CID 45180678
(3R*,4S*)-N,N-dimethyl-4-propyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinamine
CID 72893312
2,2,2-Trifluoro-1-[4-(3-methylbutyl)piperidin-1-yl]ethanone
CID 20811816
1-(4-Butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 22970028
2,2,2-Trifluoro-1-[3-(2-methylpropyl)piperidin-1-yl]ethanone
CID 57812983
2,2,2-Trifluoro-1-[4-(2-methylpropyl)piperidin-1-yl]ethanone
CID 57812999
3,3,3-trifluoro-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58394485
2,2,2-Trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 59418243
2,2,2-Trifluoro-1-(4-propylpiperidin-1-yl)ethanone
CID 64591495
1-(3,3-difluoropyrrolidin-1-yl)-3-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 66580672

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 118303126) is 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(F)(F)C[C@H]1C1CCN(C)CC1.
What is the InChIKey of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is JLSBMSNGARCLRN-NSHDSACASA-N. The full InChI is InChI=1S/C13H22F2N2O/c1-3-12(18)17-9-13(14,15)8-11(17)10-4-6-16(2)7-5-10/h10-11H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 260.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4-difluoro-2-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118303126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).