(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one

C17H21F2NO2S — CID 99827186

IUPAC(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one
SMILESC[C@@H]1OCC[C@@H]1S[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O
InChIInChI=1S/C17H21F2NO2S/c1-11-15(6-8-22-11)23-16-3-2-7-20(17(16)21)10-12-4-5-13(18)9-14(12)19/h4-5,9,11,15-16H,2-3,6-8,10H2,1H3/t11-,15-,16+/m0/s1
InChIKeyXZRSBMKBBNSKCS-KNXALSJPSA-N
MW341.42 g/mol
LogP3.37
Rot. Bonds4

About (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one

(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one (PubChem CID 99827186) has the molecular formula C17H21F2NO2S and a molecular weight of 341.42 g/mol. Its IUPAC name is (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one
PubChem CID99827186
Molecular FormulaC17H21F2NO2S
Molecular Weight341.42 g/mol
Exact Mass341.13
IUPAC Name(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one
SMILESC[C@@H]1OCC[C@@H]1S[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O
InChIInChI=1S/C17H21F2NO2S/c1-11-15(6-8-22-11)23-16-3-2-7-20(17(16)21)10-12-4-5-13(18)9-14(12)19/h4-5,9,11,15-16H,2-3,6-8,10H2,1H3/t11-,15-,16+/m0/s1
InChIKeyXZRSBMKBBNSKCS-KNXALSJPSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one?
The IUPAC name of (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one (CID 99827186) is (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one.
What is the SMILES notation for (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one?
The canonical SMILES for (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one is C[C@@H]1OCC[C@@H]1S[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O.
What is the InChIKey of (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one?
The InChIKey is XZRSBMKBBNSKCS-KNXALSJPSA-N. The full InChI is InChI=1S/C17H21F2NO2S/c1-11-15(6-8-22-11)23-16-3-2-7-20(17(16)21)10-12-4-5-13(18)9-14(12)19/h4-5,9,11,15-16H,2-3,6-8,10H2,1H3/t11-,15-,16+/m0/s1.
What are the key properties of (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one?
(3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one has a molecular weight of 341.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,4-difluorophenyl)methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]sulfanylpiperidin-2-one is sourced from PubChem (CID 99827186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).