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

C20H26N2O3 — CID 164630811

IUPAC(3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@@H]3CN(CC4CCC4)C[C@]3(C(=O)O)C2)c1
InChIInChI=1S/C20H26N2O3/c1-14-4-2-7-16(8-14)18(23)22-11-17-10-21(9-15-5-3-6-15)12-20(17,13-22)19(24)25/h2,4,7-8,15,17H,3,5-6,9-13H2,1H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyWNNREQGYIBYKOK-PXNSSMCTSA-N
MW342.44 g/mol
LogP2.25
Rot. Bonds4

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

(3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164630811) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164630811
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@@H]3CN(CC4CCC4)C[C@]3(C(=O)O)C2)c1
InChIInChI=1S/C20H26N2O3/c1-14-4-2-7-16(8-14)18(23)22-11-17-10-21(9-15-5-3-6-15)12-20(17,13-22)19(24)25/h2,4,7-8,15,17H,3,5-6,9-13H2,1H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyWNNREQGYIBYKOK-PXNSSMCTSA-N
XLogP2.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 164630811) is (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cccc(C(=O)N2C[C@@H]3CN(CC4CCC4)C[C@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WNNREQGYIBYKOK-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-4-2-7-16(8-14)18(23)22-11-17-10-21(9-15-5-3-6-15)12-20(17,13-22)19(24)25/h2,4,7-8,15,17H,3,5-6,9-13H2,1H3,(H,24,25)/t17-,20-/m0/s1.
What are the key properties of (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(cyclobutylmethyl)-5-(3-methylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164630811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).