ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate

C17H23F2NO4S — CID 45250093

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(S(=O)(=O)CC)C1
InChIInChI=1S/C17H23F2NO4S/c1-3-24-16(21)17(11-13-6-7-14(18)10-15(13)19)8-5-9-20(12-17)25(22,23)4-2/h6-7,10H,3-5,8-9,11-12H2,1-2H3
InChIKeyYFGHWBKLFIJNCO-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.50
Rot. Bonds6

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate (PubChem CID 45250093) has the molecular formula C17H23F2NO4S and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
PubChem CID45250093
Molecular FormulaC17H23F2NO4S
Molecular Weight375.44 g/mol
Exact Mass375.13
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(S(=O)(=O)CC)C1
InChIInChI=1S/C17H23F2NO4S/c1-3-24-16(21)17(11-13-6-7-14(18)10-15(13)19)8-5-9-20(12-17)25(22,23)4-2/h6-7,10H,3-5,8-9,11-12H2,1-2H3
InChIKeyYFGHWBKLFIJNCO-UHFFFAOYSA-N
XLogP2.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate (CID 45250093) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(S(=O)(=O)CC)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate?
The InChIKey is YFGHWBKLFIJNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO4S/c1-3-24-16(21)17(11-13-6-7-14(18)10-15(13)19)8-5-9-20(12-17)25(22,23)4-2/h6-7,10H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45250093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).