methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate

C12H20N4O4S — CID 50959237

IUPACmethyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2c(C)n[nH]c2C)CN1C
InChIInChI=1S/C12H20N4O4S/c1-7-11(8(2)14-13-7)21(18,19)15-9-5-10(12(17)20-4)16(3)6-9/h9-10,15H,5-6H2,1-4H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyPSGXCEBNCDVDQT-UWVGGRQHSA-N
MW316.38 g/mol
LogP-0.45
Rot. Bonds4

About methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50959237) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50959237
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Namemethyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2c(C)n[nH]c2C)CN1C
InChIInChI=1S/C12H20N4O4S/c1-7-11(8(2)14-13-7)21(18,19)15-9-5-10(12(17)20-4)16(3)6-9/h9-10,15H,5-6H2,1-4H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyPSGXCEBNCDVDQT-UWVGGRQHSA-N
XLogP-0.45
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate (CID 50959237) is methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2c(C)n[nH]c2C)CN1C.
What is the InChIKey of methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is PSGXCEBNCDVDQT-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-7-11(8(2)14-13-7)21(18,19)15-9-5-10(12(17)20-4)16(3)6-9/h9-10,15H,5-6H2,1-4H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 316.38 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50959237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).