(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H22N2O4S — CID 72894845

IUPAC(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCSCCC(=O)N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O4S/c1-20-5-2-11(17)15-7-10-6-14(3-4-16)8-13(10,9-15)12(18)19/h10,16H,2-9H2,1H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyXAILBJAGYOKFLL-ZWNOBZJWSA-N
MW302.40 g/mol
LogP-0.42
Rot. Bonds6

About (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72894845) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72894845
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCSCCC(=O)N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O4S/c1-20-5-2-11(17)15-7-10-6-14(3-4-16)8-13(10,9-15)12(18)19/h10,16H,2-9H2,1H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyXAILBJAGYOKFLL-ZWNOBZJWSA-N
XLogP-0.42
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-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-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72894845) is (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CSCCC(=O)N1C[C@H]2CN(CCO)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XAILBJAGYOKFLL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-20-5-2-11(17)15-7-10-6-14(3-4-16)8-13(10,9-15)12(18)19/h10,16H,2-9H2,1H3,(H,18,19)/t10-,13-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-hydroxyethyl)-5-(3-methylsulfanylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72894845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).