(3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H26N2O4 — CID 72877511

IUPAC(3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)=CCN1C[C@@H]2CN(C(=O)c3ccc(CO)cc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H26N2O4/c1-14(2)7-8-21-9-17-10-22(13-20(17,12-21)19(25)26)18(24)16-5-3-15(11-23)4-6-16/h3-7,17,23H,8-13H2,1-2H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyWOBRRNHTXPXHHR-YLJYHZDGSA-N
MW358.44 g/mol
LogP1.60
Rot. Bonds5

About (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72877511) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72877511
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)=CCN1C[C@@H]2CN(C(=O)c3ccc(CO)cc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H26N2O4/c1-14(2)7-8-21-9-17-10-22(13-20(17,12-21)19(25)26)18(24)16-5-3-15(11-23)4-6-16/h3-7,17,23H,8-13H2,1-2H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyWOBRRNHTXPXHHR-YLJYHZDGSA-N
XLogP1.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72877511) is (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)=CCN1C[C@@H]2CN(C(=O)c3ccc(CO)cc3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WOBRRNHTXPXHHR-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(2)7-8-21-9-17-10-22(13-20(17,12-21)19(25)26)18(24)16-5-3-15(11-23)4-6-16/h3-7,17,23H,8-13H2,1-2H3,(H,25,26)/t17-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[4-(hydroxymethyl)benzoyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72877511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).