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

C16H23N3O5S — CID 72852406

IUPAC(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1c[nH]c(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)c(C)c1=O
InChIInChI=1S/C16H23N3O5S/c1-10-4-17-13(11(2)14(10)20)7-18-5-12-6-19(25(3,23)24)9-16(12,8-18)15(21)22/h4,12H,5-9H2,1-3H3,(H,17,20)(H,21,22)/t12-,16-/m1/s1
InChIKeyQFBOLJISKJRIDX-MLGOLLRUSA-N
MW369.44 g/mol
LogP-0.23
Rot. Bonds4

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

(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72852406) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-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-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72852406
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1c[nH]c(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)c(C)c1=O
InChIInChI=1S/C16H23N3O5S/c1-10-4-17-13(11(2)14(10)20)7-18-5-12-6-19(25(3,23)24)9-16(12,8-18)15(21)22/h4,12H,5-9H2,1-3H3,(H,17,20)(H,21,22)/t12-,16-/m1/s1
InChIKeyQFBOLJISKJRIDX-MLGOLLRUSA-N
XLogP-0.23
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-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-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72852406) is (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-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-[(3,5-dimethyl-4-oxo-1H-pyridin-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-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1c[nH]c(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)O)C2)c(C)c1=O.
What is the InChIKey of (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QFBOLJISKJRIDX-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-10-4-17-13(11(2)14(10)20)7-18-5-12-6-19(25(3,23)24)9-16(12,8-18)15(21)22/h4,12H,5-9H2,1-3H3,(H,17,20)(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72852406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).