methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate

C12H23NO4S — CID 79830883

IUPACmethyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)CCC(C)C
InChIInChI=1S/C12H23NO4S/c1-10(2)7-9-18(15,16)13-8-5-4-6-11(13)12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyNMFBVZLNPHCRPS-LLVKDONJSA-N
MW277.39 g/mol
LogP1.39
Rot. Bonds5

About methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate

methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate (PubChem CID 79830883) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
PubChem CID79830883
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)CCC(C)C
InChIInChI=1S/C12H23NO4S/c1-10(2)7-9-18(15,16)13-8-5-4-6-11(13)12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyNMFBVZLNPHCRPS-LLVKDONJSA-N
XLogP1.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
methyl 1-(2-methylpropylsulfamoyl)piperidine-2-carboxylate
CID 114816360
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
methyl 1-(2-ethoxy-2-oxoethyl)sulfonylpiperidine-2-carboxylate
CID 78953815
1-(3-methylbutylsulfonyl)azepan-2-amine
CID 64560531
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate (CID 79830883) is methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1S(=O)(=O)CCC(C)C.
What is the InChIKey of methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate?
The InChIKey is NMFBVZLNPHCRPS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-10(2)7-9-18(15,16)13-8-5-4-6-11(13)12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate?
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 79830883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).