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

C12H23NO4S — CID 79032932

IUPACmethyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)CCC(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-10(2)6-8-18(15,16)13-7-4-5-11(9-13)12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyATZIWAASZXCPRB-NSHDSACASA-N
MW277.39 g/mol
LogP1.25
Rot. Bonds5

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

methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate (PubChem CID 79032932) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
PubChem CID79032932
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)CCC(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-10(2)6-8-18(15,16)13-7-4-5-11(9-13)12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyATZIWAASZXCPRB-NSHDSACASA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
N-(2-aminoethyl)-1-(3-methylbutylsulfonyl)piperidine-3-carboxamide
CID 63857526
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
1-(3-methylbutylsulfonyl)piperidin-3-ol
CID 63856067
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883
methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
CID 79033119
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
N-methyl-1-(3-methylbutylsulfonyl)piperidin-3-amine
CID 63856793
1-(3-methylbutylsulfonyl)piperidine
CID 58689013

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate (CID 79032932) is methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)CCC(C)C)C1.
What is the InChIKey of methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate?
The InChIKey is ATZIWAASZXCPRB-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO4S/c1-10(2)6-8-18(15,16)13-7-4-5-11(9-13)12(14)17-3/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate?
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 79032932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).