3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one

C14H24F2N2O — CID 134335427

IUPAC3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one
SMILESCC(=O)C(F)(F)C[C@@H]1CCCN1C1CCNCC1C
InChIInChI=1S/C14H24F2N2O/c1-10-9-17-6-5-13(10)18-7-3-4-12(18)8-14(15,16)11(2)19/h10,12-13,17H,3-9H2,1-2H3/t10?,12-,13?/m0/s1
InChIKeyBZUNDLXZRUWPME-YDGIUTOCSA-N
MW274.35 g/mol
LogP2.06
Rot. Bonds4

About 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one

3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one (PubChem CID 134335427) has the molecular formula C14H24F2N2O and a molecular weight of 274.35 g/mol. Its IUPAC name is 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one
PubChem CID134335427
Molecular FormulaC14H24F2N2O
Molecular Weight274.35 g/mol
Exact Mass274.19
IUPAC Name3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one
SMILESCC(=O)C(F)(F)C[C@@H]1CCCN1C1CCNCC1C
InChIInChI=1S/C14H24F2N2O/c1-10-9-17-6-5-13(10)18-7-3-4-12(18)8-14(15,16)11(2)19/h10,12-13,17H,3-9H2,1-2H3/t10?,12-,13?/m0/s1
InChIKeyBZUNDLXZRUWPME-YDGIUTOCSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one?
The IUPAC name of 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one (CID 134335427) is 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one.
What is the SMILES notation for 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one?
The canonical SMILES for 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one is CC(=O)C(F)(F)C[C@@H]1CCCN1C1CCNCC1C.
What is the InChIKey of 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one?
The InChIKey is BZUNDLXZRUWPME-YDGIUTOCSA-N. The full InChI is InChI=1S/C14H24F2N2O/c1-10-9-17-6-5-13(10)18-7-3-4-12(18)8-14(15,16)11(2)19/h10,12-13,17H,3-9H2,1-2H3/t10?,12-,13?/m0/s1.
What are the key properties of 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one?
3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one has a molecular weight of 274.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butan-2-one is sourced from PubChem (CID 134335427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).