methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate

C8H13F2NO4S — CID 79032540

IUPACmethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c1-15-7(12)6-3-2-4-11(5-6)16(13,14)8(9)10/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKeyHYQYORMZAANPFU-LURJTMIESA-N
MW257.26 g/mol
LogP0.42
Rot. Bonds3

About methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate

methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate (PubChem CID 79032540) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
PubChem CID79032540
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC Namemethyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c1-15-7(12)6-3-2-4-11(5-6)16(13,14)8(9)10/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKeyHYQYORMZAANPFU-LURJTMIESA-N
XLogP0.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
(3R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120444
methyl (3S)-1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-3-carboxylate
CID 115536276
methyl 1-cyclopentylsulfonylpyrrolidine-3-carboxylate
CID 115602676
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate (CID 79032540) is methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
The InChIKey is HYQYORMZAANPFU-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO4S/c1-15-7(12)6-3-2-4-11(5-6)16(13,14)8(9)10/h6,8H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate?
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate has a molecular weight of 257.26 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 79032540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).