(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C21H28N2O2 — CID 164634741

IUPAC(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(C/C=C/c3ccccc3)C[C@H]1CN(C1CCCC1)C2
InChIInChI=1S/C21H28N2O2/c24-20(25)21-15-22(12-6-9-17-7-2-1-3-8-17)13-18(21)14-23(16-21)19-10-4-5-11-19/h1-3,6-9,18-19H,4-5,10-16H2,(H,24,25)/b9-6+/t18-,21-/m0/s1
InChIKeyBEMWSQCSORYWCH-PAHIGIFOSA-N
MW340.47 g/mol
LogP2.96
Rot. Bonds5

About (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164634741) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164634741
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(C/C=C/c3ccccc3)C[C@H]1CN(C1CCCC1)C2
InChIInChI=1S/C21H28N2O2/c24-20(25)21-15-22(12-6-9-17-7-2-1-3-8-17)13-18(21)14-23(16-21)19-10-4-5-11-19/h1-3,6-9,18-19H,4-5,10-16H2,(H,24,25)/b9-6+/t18-,21-/m0/s1
InChIKeyBEMWSQCSORYWCH-PAHIGIFOSA-N
XLogP2.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-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)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 164634741) is (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CN(C/C=C/c3ccccc3)C[C@H]1CN(C1CCCC1)C2.
What is the InChIKey of (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BEMWSQCSORYWCH-PAHIGIFOSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(25)21-15-22(12-6-9-17-7-2-1-3-8-17)13-18(21)14-23(16-21)19-10-4-5-11-19/h1-3,6-9,18-19H,4-5,10-16H2,(H,24,25)/b9-6+/t18-,21-/m0/s1.
What are the key properties of (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 340.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164634741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).