ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate

C12H23NO4S — CID 115536187

IUPACethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-5-17-11(14)10-7-6-8-13(9-10)18(15,16)12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyFZOSPJREBJXNPB-JTQLQIEISA-N
MW277.39 g/mol
LogP1.39
Rot. Bonds3

About ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate

ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate (PubChem CID 115536187) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
PubChem CID115536187
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nameethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C12H23NO4S/c1-5-17-11(14)10-7-6-8-13(9-10)18(15,16)12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyFZOSPJREBJXNPB-JTQLQIEISA-N
XLogP1.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid
CID 81126424
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
ethyl 1-[(2-hydroxy-2-methylbutyl)sulfamoyl]piperidine-3-carboxylate
CID 65112821
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-3-carboxylate
CID 43502024
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl 1-[(3R)-3-methylpiperazin-1-yl]sulfonylpiperidine-3-carboxylate
CID 104975088
2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
CID 43173165

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate (CID 115536187) is ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate?
The InChIKey is FZOSPJREBJXNPB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO4S/c1-5-17-11(14)10-7-6-8-13(9-10)18(15,16)12(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 115536187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).