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

C20H24N2O3S — CID 72839903

IUPAC(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1ccc(-c3ccccc3)s1)C2
InChIInChI=1S/C20H24N2O3S/c23-9-8-21-10-16-11-22(14-20(16,13-21)19(24)25)12-17-6-7-18(26-17)15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,24,25)/t16-,20-/m1/s1
InChIKeyZEHMTIBGGZDGDR-OXQOHEQNSA-N
MW372.49 g/mol
LogP2.23
Rot. Bonds6

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

(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72839903) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72839903
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1ccc(-c3ccccc3)s1)C2
InChIInChI=1S/C20H24N2O3S/c23-9-8-21-10-16-11-22(14-20(16,13-21)19(24)25)12-17-6-7-18(26-17)15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,24,25)/t16-,20-/m1/s1
InChIKeyZEHMTIBGGZDGDR-OXQOHEQNSA-N
XLogP2.23
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-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-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72839903) is (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-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-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1ccc(-c3ccccc3)s1)C2.
What is the InChIKey of (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ZEHMTIBGGZDGDR-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-9-8-21-10-16-11-22(14-20(16,13-21)19(24)25)12-17-6-7-18(26-17)15-4-2-1-3-5-15/h1-7,16,23H,8-14H2,(H,24,25)/t16-,20-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 2.23, 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-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72839903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).