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

C20H24F2N2O3 — CID 164631783

IUPAC(3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@@H]2CN(CC3CCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24F2N2O3/c21-16-5-4-14(17(22)7-16)6-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-5,7,13,15H,1-3,6,8-12H2,(H,26,27)/t15-,20-/m0/s1
InChIKeyUQXQZRHGXGIEEV-YWZLYKJASA-N
MW378.42 g/mol
LogP2.15
Rot. Bonds5

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

(3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164631783) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164631783
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name(3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1ccc(F)cc1F)N1C[C@@H]2CN(CC3CCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24F2N2O3/c21-16-5-4-14(17(22)7-16)6-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-5,7,13,15H,1-3,6,8-12H2,(H,26,27)/t15-,20-/m0/s1
InChIKeyUQXQZRHGXGIEEV-YWZLYKJASA-N
XLogP2.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 164631783) is (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-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-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(Cc1ccc(F)cc1F)N1C[C@@H]2CN(CC3CCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UQXQZRHGXGIEEV-YWZLYKJASA-N. The full InChI is InChI=1S/C20H24F2N2O3/c21-16-5-4-14(17(22)7-16)6-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-5,7,13,15H,1-3,6,8-12H2,(H,26,27)/t15-,20-/m0/s1.
What are the key properties of (3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(cyclobutylmethyl)-5-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 2.15, 5 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-[2-(2,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164631783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).