methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate

C12H22N2O4S — CID 79033124

IUPACmethyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1
InChIInChI=1S/C12H22N2O4S/c1-18-12(15)11-6-5-9-14(10-11)19(16,17)13-7-3-2-4-8-13/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyXJMVTKXUELLFGA-NSHDSACASA-N
MW290.38 g/mol
LogP0.60
Rot. Bonds3

About methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate

methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate (PubChem CID 79033124) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
PubChem CID79033124
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Namemethyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1
InChIInChI=1S/C12H22N2O4S/c1-18-12(15)11-6-5-9-14(10-11)19(16,17)13-7-3-2-4-8-13/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyXJMVTKXUELLFGA-NSHDSACASA-N
XLogP0.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
CID 63846938
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
methyl 1-[(3R)-3-aminopiperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 102984420
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 47149029
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate (CID 79033124) is methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1.
What is the InChIKey of methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate?
The InChIKey is XJMVTKXUELLFGA-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-12(15)11-6-5-9-14(10-11)19(16,17)13-7-3-2-4-8-13/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate?
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate has a molecular weight of 290.38 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 79033124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).