(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C12H15N3O4S — CID 72844384

IUPAC(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CNC[C@@H]1CN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C12H15N3O4S/c16-11(17)12-7-14-4-9(12)6-15(8-12)20(18,19)10-2-1-3-13-5-10/h1-3,5,9,14H,4,6-8H2,(H,16,17)/t9-,12-/m1/s1
InChIKeyCERLYNOQJQHDMS-BXKDBHETSA-N
MW297.34 g/mol
LogP-0.62
Rot. Bonds3

About (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72844384) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72844384
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CNC[C@@H]1CN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C12H15N3O4S/c16-11(17)12-7-14-4-9(12)6-15(8-12)20(18,19)10-2-1-3-13-5-10/h1-3,5,9,14H,4,6-8H2,(H,16,17)/t9-,12-/m1/s1
InChIKeyCERLYNOQJQHDMS-BXKDBHETSA-N
XLogP-0.62
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72844384) is (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CNC[C@@H]1CN(S(=O)(=O)c1cccnc1)C2.
What is the InChIKey of (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CERLYNOQJQHDMS-BXKDBHETSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-11(17)12-7-14-4-9(12)6-15(8-12)20(18,19)10-2-1-3-13-5-10/h1-3,5,9,14H,4,6-8H2,(H,16,17)/t9-,12-/m1/s1.
What are the key properties of (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72844384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).