benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate

C25H28F2N2O3 — CID 163284126

IUPACbenzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)N(Cc1ccccc1)CC2(F)F
InChIInChI=1S/C25H28F2N2O3/c1-24(2,23(31)32-16-19-11-7-4-8-12-19)22(30)28-14-20-21(15-28)29(17-25(20,26)27)13-18-9-5-3-6-10-18/h3-12,20-21H,13-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyXIHUOFVRACWLGB-RTWAWAEBSA-N
MW442.51 g/mol
LogP3.73
Rot. Bonds6

About benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate

benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate (PubChem CID 163284126) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate
PubChem CID163284126
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namebenzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)N(Cc1ccccc1)CC2(F)F
InChIInChI=1S/C25H28F2N2O3/c1-24(2,23(31)32-16-19-11-7-4-8-12-19)22(30)28-14-20-21(15-28)29(17-25(20,26)27)13-18-9-5-3-6-10-18/h3-12,20-21H,13-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyXIHUOFVRACWLGB-RTWAWAEBSA-N
XLogP3.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
benzyl (3aS,7aR)-3,3-difluoro-5-[3-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 163284332
methyl 4-(4-benzyl-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-2,2-dimethyl-4-oxobutanoate
CID 175216573
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 3,3-difluoro-5-(methoxymethylidene)-3a,4,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163283987
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl (1S,5R)-6-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 67490967
benzyl 2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanoate
CID 134421625
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate (CID 163284126) is benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate is CC(C)(C(=O)OCc1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)N(Cc1ccccc1)CC2(F)F.
What is the InChIKey of benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate?
The InChIKey is XIHUOFVRACWLGB-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-24(2,23(31)32-16-19-11-7-4-8-12-19)22(30)28-14-20-21(15-28)29(17-25(20,26)27)13-18-9-5-3-6-10-18/h3-12,20-21H,13-17H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate?
benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate has a molecular weight of 442.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3aR,6aR)-1-benzyl-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 163284126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).