(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid

C10H19NO4S — CID 81126424

IUPAC(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,3)16(14,15)11-6-4-5-8(7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyQXXIKELEBJEXTP-QMMMGPOBSA-N
MW249.33 g/mol
LogP0.91
Rot. Bonds2

About (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid

(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid (PubChem CID 81126424) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid
PubChem CID81126424
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,3)16(14,15)11-6-4-5-8(7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyQXXIKELEBJEXTP-QMMMGPOBSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
CID 115536187
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
1-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]piperidine-3-carboxylic acid
CID 60858440
1-(3,3-dimethylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 113227859
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(dimethylaminosulfamoyl)piperidine-3-carboxylic acid
CID 83003975
1-(2,3,3-trimethylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 83143229
1-(3-aminopiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 61403844
1-(dipropylsulfamoyl)piperidine-3-carboxylic acid
CID 43169481
1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]piperidine-3-carboxylic acid
CID 107848198
1-(4-propan-2-ylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 103494329

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid (CID 81126424) is (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid is CC(C)(C)S(=O)(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is QXXIKELEBJEXTP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)16(14,15)11-6-4-5-8(7-11)9(12)13/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid?
(3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).