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

C20H24F2N2O3 — CID 72903437

IUPAC(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1ccc(F)c(F)c1)N1C[C@H]2CN(CC3CCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H24F2N2O3/c21-16-5-4-14(6-17(16)22)7-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-6,13,15H,1-3,7-12H2,(H,26,27)/t15-,20-/m1/s1
InChIKeyATVYQSHLEWFHLP-FOIQADDNSA-N
MW378.42 g/mol
LogP2.15
Rot. Bonds5

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

(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72903437) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72903437
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cc1ccc(F)c(F)c1)N1C[C@H]2CN(CC3CCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H24F2N2O3/c21-16-5-4-14(6-17(16)22)7-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-6,13,15H,1-3,7-12H2,(H,26,27)/t15-,20-/m1/s1
InChIKeyATVYQSHLEWFHLP-FOIQADDNSA-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 (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-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 (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72903437) is (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(Cc1ccc(F)c(F)c1)N1C[C@H]2CN(CC3CCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ATVYQSHLEWFHLP-FOIQADDNSA-N. The full InChI is InChI=1S/C20H24F2N2O3/c21-16-5-4-14(6-17(16)22)7-18(25)24-10-15-9-23(8-13-2-1-3-13)11-20(15,12-24)19(26)27/h4-6,13,15H,1-3,7-12H2,(H,26,27)/t15-,20-/m1/s1.
What are the key properties of (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-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 (3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72903437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).