methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate

C15H17F2NO3S — CID 51073228

IUPACmethyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2ccc(F)cc2F)CC1
InChIInChI=1S/C15H17F2NO3S/c1-21-15(20)10-4-6-18(7-5-10)14(19)9-22-13-3-2-11(16)8-12(13)17/h2-3,8,10H,4-7,9H2,1H3
InChIKeyUGELZNPQIWJZQV-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 51073228) has the molecular formula C15H17F2NO3S and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate
PubChem CID51073228
Molecular FormulaC15H17F2NO3S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namemethyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2ccc(F)cc2F)CC1
InChIInChI=1S/C15H17F2NO3S/c1-21-15(20)10-4-6-18(7-5-10)14(19)9-22-13-3-2-11(16)8-12(13)17/h2-3,8,10H,4-7,9H2,1H3
InChIKeyUGELZNPQIWJZQV-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate (CID 51073228) is methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is UGELZNPQIWJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3S/c1-21-15(20)10-4-6-18(7-5-10)14(19)9-22-13-3-2-11(16)8-12(13)17/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 329.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51073228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).