(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H20N4O4S — CID 50964855

IUPAC(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C13H20N4O4S/c1-9-3-14-11(15-9)6-16-4-10-5-17(22(2,20)21)8-13(10,7-16)12(18)19/h3,10H,4-8H2,1-2H3,(H,14,15)(H,18,19)/t10-,13-/m1/s1
InChIKeyJUHUAQOHVMWEAF-ZWNOBZJWSA-N
MW328.39 g/mol
LogP-0.50
Rot. Bonds4

About (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50964855) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50964855
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cnc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)[nH]1
InChIInChI=1S/C13H20N4O4S/c1-9-3-14-11(15-9)6-16-4-10-5-17(22(2,20)21)8-13(10,7-16)12(18)19/h3,10H,4-8H2,1-2H3,(H,14,15)(H,18,19)/t10-,13-/m1/s1
InChIKeyJUHUAQOHVMWEAF-ZWNOBZJWSA-N
XLogP-0.50
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50964855) is (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cnc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)[nH]1.
What is the InChIKey of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JUHUAQOHVMWEAF-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-9-3-14-11(15-9)6-16-4-10-5-17(22(2,20)21)8-13(10,7-16)12(18)19/h3,10H,4-8H2,1-2H3,(H,14,15)(H,18,19)/t10-,13-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(5-methyl-1H-imidazol-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50964855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).