tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate

C25H32N2O2 — CID 11200194

IUPACtert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C25H32N2O2/c1-24(2,3)29-23(28)25-18-26(14-20-10-6-4-7-11-20)16-22(25)17-27(19-25)15-21-12-8-5-9-13-21/h4-13,22H,14-19H2,1-3H3
InChIKeyNABQQGRKSZUANC-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate

tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 11200194) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
PubChem CID11200194
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nametert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2
InChIInChI=1S/C25H32N2O2/c1-24(2,3)29-23(28)25-18-26(14-20-10-6-4-7-11-20)16-22(25)17-27(19-25)15-21-12-8-5-9-13-21/h4-13,22H,14-19H2,1-3H3
InChIKeyNABQQGRKSZUANC-UHFFFAOYSA-N
XLogP3.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 134817584
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl (3aS,6aS)-2-benzyl-3a-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86679686
tert-butyl N-[(3aR,7aR)-2-benzyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 90406229
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
2-O-tert-butyl 8-O-methyl 6-benzyl-6-azaspiro[3.4]octane-2,8-dicarboxylate
CID 177454583
tert-butyl (3aS,7aS)-2-benzyl-7a-(trifluoromethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 162412399
tert-butyl N-(5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl)carbamate
CID 20792134
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate (CID 11200194) is tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate is CC(C)(C)OC(=O)C12CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is NABQQGRKSZUANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-24(2,3)29-23(28)25-18-26(14-20-10-6-4-7-11-20)16-22(25)17-27(19-25)15-21-12-8-5-9-13-21/h4-13,22H,14-19H2,1-3H3.
What are the key properties of tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate?
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 11200194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).