(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine

C11H18N4O3S — CID 129045568

IUPAC(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1COC[C@@H](N)C1)C2
InChIInChI=1S/C11H18N4O3S/c1-19(16,17)15-4-8-3-14(5-11(8)13-15)10-2-9(12)6-18-7-10/h4,9-10H,2-3,5-7,12H2,1H3/t9-,10+/m0/s1
InChIKeyUEPABJABEZTMMV-VHSXEESVSA-N
MW286.36 g/mol
LogP-0.88
Rot. Bonds2

About (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine

(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine (PubChem CID 129045568) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
PubChem CID129045568
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1COC[C@@H](N)C1)C2
InChIInChI=1S/C11H18N4O3S/c1-19(16,17)15-4-8-3-14(5-11(8)13-15)10-2-9(12)6-18-7-10/h4,9-10H,2-3,5-7,12H2,1H3/t9-,10+/m0/s1
InChIKeyUEPABJABEZTMMV-VHSXEESVSA-N
XLogP-0.88
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine (CID 129045568) is (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@H]1COC[C@@H](N)C1)C2.
What is the InChIKey of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
The InChIKey is UEPABJABEZTMMV-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-19(16,17)15-4-8-3-14(5-11(8)13-15)10-2-9(12)6-18-7-10/h4,9-10H,2-3,5-7,12H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine?
(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine has a molecular weight of 286.36 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 129045568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).