methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate

C14H17F2NO4S — CID 133326717

IUPACmethyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2ccccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C14H17F2NO4S/c1-21-13(18)10-5-4-8-17(9-10)11-6-2-3-7-12(11)22(19,20)14(15)16/h2-3,6-7,10,14H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyIBXJSEYTHMRVES-JTQLQIEISA-N
MW333.36 g/mol
LogP2.07
Rot. Bonds4

About methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate

methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate (PubChem CID 133326717) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
PubChem CID133326717
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Namemethyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2ccccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C14H17F2NO4S/c1-21-13(18)10-5-4-8-17(9-10)11-6-2-3-7-12(11)22(19,20)14(15)16/h2-3,6-7,10,14H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyIBXJSEYTHMRVES-JTQLQIEISA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
CID 133275055
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpiperidin-4-ol
CID 114680750
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
1-[1-(2-methylsulfonylphenyl)piperidin-3-yl]ethanone
CID 63845141
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
CID 43455346
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-(3-methylquinoxalin-2-yl)piperidine-3-carboxylate
CID 133326631
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate (CID 133326717) is methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2ccccc2S(=O)(=O)C(F)F)C1.
What is the InChIKey of methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate?
The InChIKey is IBXJSEYTHMRVES-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-21-13(18)10-5-4-8-17(9-10)11-6-2-3-7-12(11)22(19,20)14(15)16/h2-3,6-7,10,14H,4-5,8-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 133326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).