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

C23H34N2O5 — CID 86679686

IUPACtert-butyl (3aS,6aS)-2-benzyl-3a-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)O[C@]12CN(Cc3ccccc3)C[C@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H34N2O5/c1-21(2,3)28-19(26)25-14-18-13-24(12-17-10-8-7-9-11-17)15-23(18,16-25)30-20(27)29-22(4,5)6/h7-11,18H,12-16H2,1-6H3/t18-,23-/m0/s1
InChIKeyVNMMNXZGDPXWGU-MBSDFSHPSA-N
MW418.53 g/mol
LogP4.06
Rot. Bonds3

About 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

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 (PubChem CID 86679686) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-2-benzyl-3a-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID86679686
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl (3aS,6aS)-2-benzyl-3a-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)O[C@]12CN(Cc3ccccc3)C[C@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H34N2O5/c1-21(2,3)28-19(26)25-14-18-13-24(12-17-10-8-7-9-11-17)15-23(18,16-25)30-20(27)29-22(4,5)6/h7-11,18H,12-16H2,1-6H3/t18-,23-/m0/s1
InChIKeyVNMMNXZGDPXWGU-MBSDFSHPSA-N
XLogP4.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
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 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)O[C@]12CN(Cc3ccccc3)C[C@H]1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is VNMMNXZGDPXWGU-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-21(2,3)28-19(26)25-14-18-13-24(12-17-10-8-7-9-11-17)15-23(18,16-25)30-20(27)29-22(4,5)6/h7-11,18H,12-16H2,1-6H3/t18-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.53 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86679686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).