(3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H22N2O4S — CID 133110777

IUPAC(3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@H]2CN(C(=O)CSC)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O4S/c1-19-4-3-14-5-10-6-15(11(16)7-20-2)9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyMGBCAZZYWNHJEE-GWCFXTLKSA-N
MW302.40 g/mol
LogP-0.16
Rot. Bonds6

About (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133110777) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133110777
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@H]2CN(C(=O)CSC)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H22N2O4S/c1-19-4-3-14-5-10-6-15(11(16)7-20-2)9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyMGBCAZZYWNHJEE-GWCFXTLKSA-N
XLogP-0.16
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-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 (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133110777) is (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@H]2CN(C(=O)CSC)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MGBCAZZYWNHJEE-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-19-4-3-14-5-10-6-15(11(16)7-20-2)9-13(10,8-14)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-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 -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-methoxyethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133110777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).