(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid

C13H19N3O6S — CID 122105369

IUPAC(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C13H19N3O6S/c1-3-22-13(19)10-7-14-15-11(10)23(20,21)16-6-4-5-9(8(16)2)12(17)18/h7-9H,3-6H2,1-2H3,(H,14,15)(H,17,18)/t8-,9-/m0/s1
InChIKeyMMJVAOOGKNBIAN-IUCAKERBSA-N
MW345.38 g/mol
LogP0.46
Rot. Bonds5

About (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122105369) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122105369
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C13H19N3O6S/c1-3-22-13(19)10-7-14-15-11(10)23(20,21)16-6-4-5-9(8(16)2)12(17)18/h7-9H,3-6H2,1-2H3,(H,14,15)(H,17,18)/t8-,9-/m0/s1
InChIKeyMMJVAOOGKNBIAN-IUCAKERBSA-N
XLogP0.46
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 3-[(4-methylpiperidin-1-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 27372849
ethyl 3-[(3-methylpiperidin-1-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 46297832
ethyl 5-[(4-cyclohexylpiperazin-1-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 27651849
ethyl 3-(piperidin-1-ylsulfonyl)-1H-pyrazole-4-carboxylate
CID 47140941
ethyl 5-(1,4'-bipiperidin-1'-ylsulfonyl)-1H-pyrazole-4-carboxylate
CID 50771764
Ethyl 5-[(4-carbamoylpiperidin-1-YL)sulfonyl]-1H-pyrazole-4-carboxylate
CID 50771781
ethyl 5-[[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]sulfamoyl]-1H-pyrazole-4-carboxylate
CID 40162121
ethyl 5-[[(2S)-2-[(2S)-2-methylpiperidin-1-yl]propyl]sulfamoyl]-1H-pyrazole-4-carboxylate
CID 40162124
ethyl 5-[2-(2-methylpiperidin-1-yl)propylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 42960755
ethyl 5-[3-(4-methylpiperidin-1-yl)propylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 45866162
ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 47072152
ethyl 5-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 47141031

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid (CID 122105369) is (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MMJVAOOGKNBIAN-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-3-22-13(19)10-7-14-15-11(10)23(20,21)16-6-4-5-9(8(16)2)12(17)18/h7-9H,3-6H2,1-2H3,(H,14,15)(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).