tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C16H28N2O3 — CID 126750089

IUPACtert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)C(C)(C)C)CC21
InChIInChI=1S/C16H28N2O3/c1-15(2,3)13(19)17-9-11-7-8-18(12(11)10-17)14(20)21-16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyQVFDWJMHPUEOPV-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.50
Rot. Bonds

About tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 126750089) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID126750089
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CN(C(=O)C(C)(C)C)CC21
InChIInChI=1S/C16H28N2O3/c1-15(2,3)13(19)17-9-11-7-8-18(12(11)10-17)14(20)21-16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyQVFDWJMHPUEOPV-UHFFFAOYSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate with MolForge

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Related Compounds

ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 53385276
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 66883343
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124882369
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 124527472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 126750089) is tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(C(=O)C(C)(C)C)CC21.
What is the InChIKey of tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is QVFDWJMHPUEOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-15(2,3)13(19)17-9-11-7-8-18(12(11)10-17)14(20)21-16(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126750089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).