tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

C13H21N3O5S — CID 146688029

IUPACtert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOC[C@@H]1c2cn(S(C)(=O)=O)nc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O5S/c1-13(2,3)21-12(17)15-7-10-9(11(15)8-20-4)6-16(14-10)22(5,18)19/h6,11H,7-8H2,1-5H3/t11-/m1/s1
InChIKeyPWXQNIQTLHPING-LLVKDONJSA-N
MW331.39 g/mol
LogP1.13
Rot. Bonds3

About tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 146688029) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID146688029
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Nametert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCOC[C@@H]1c2cn(S(C)(=O)=O)nc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O5S/c1-13(2,3)21-12(17)15-7-10-9(11(15)8-20-4)6-16(14-10)22(5,18)19/h6,11H,7-8H2,1-5H3/t11-/m1/s1
InChIKeyPWXQNIQTLHPING-LLVKDONJSA-N
XLogP1.13
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate (CID 146688029) is tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is COC[C@@H]1c2cn(S(C)(=O)=O)nc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is PWXQNIQTLHPING-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-13(2,3)21-12(17)15-7-10-9(11(15)8-20-4)6-16(14-10)22(5,18)19/h6,11H,7-8H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(methoxymethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 146688029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).