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

C9H14N2O4S — CID 115536270

IUPACmethyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C9H14N2O4S/c1-15-9(12)8-3-2-5-11(7-8)16(13,14)6-4-10/h8H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyOWCUAAXUJBZABB-QMMMGPOBSA-N
MW246.29 g/mol
LogP-0.28
Rot. Bonds3

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

methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate (PubChem CID 115536270) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
PubChem CID115536270
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Namemethyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)CC#N)C1
InChIInChI=1S/C9H14N2O4S/c1-15-9(12)8-3-2-5-11(7-8)16(13,14)6-4-10/h8H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyOWCUAAXUJBZABB-QMMMGPOBSA-N
XLogP-0.28
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
CID 79033119

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate (CID 115536270) is methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)CC#N)C1.
What is the InChIKey of methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate?
The InChIKey is OWCUAAXUJBZABB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-15-9(12)8-3-2-5-11(7-8)16(13,14)6-4-10/h8H,2-3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate?
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate has a molecular weight of 246.29 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 115536270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).