5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one

C12H16F2N2O — CID 175920225

IUPAC5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
SMILESCc1cc(CCN2C[C@H](F)[C@@H](F)C2)c[nH]c1=O
InChIInChI=1S/C12H16F2N2O/c1-8-4-9(5-15-12(8)17)2-3-16-6-10(13)11(14)7-16/h4-5,10-11H,2-3,6-7H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyZITWKSKUFGHQQH-QWRGUYRKSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds3

About 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one

5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one (PubChem CID 175920225) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
PubChem CID175920225
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
SMILESCc1cc(CCN2C[C@H](F)[C@@H](F)C2)c[nH]c1=O
InChIInChI=1S/C12H16F2N2O/c1-8-4-9(5-15-12(8)17)2-3-16-6-10(13)11(14)7-16/h4-5,10-11H,2-3,6-7H2,1H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyZITWKSKUFGHQQH-QWRGUYRKSA-N
XLogP1.22
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one?
The IUPAC name of 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one (CID 175920225) is 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one is Cc1cc(CCN2C[C@H](F)[C@@H](F)C2)c[nH]c1=O.
What is the InChIKey of 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one?
The InChIKey is ZITWKSKUFGHQQH-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-8-4-9(5-15-12(8)17)2-3-16-6-10(13)11(14)7-16/h4-5,10-11H,2-3,6-7H2,1H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one?
5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 175920225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).