ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate

C16H28N2O4 — CID 77134389

IUPACditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C16H28N2O4/c1-15(2,3)21-13(19)17-9-11-7-8-18(12(11)10-17)14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyNUFHKZGSNPPTQP-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.86
Rot. Bonds

About ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate

ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate (PubChem CID 77134389) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
PubChem CID77134389
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C16H28N2O4/c1-15(2,3)21-13(19)17-9-11-7-8-18(12(11)10-17)14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyNUFHKZGSNPPTQP-UHFFFAOYSA-N
XLogP2.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
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 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 53385276
tert-butyl (4aS,7aR)-1-carbamohydrazonoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 124527472
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
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
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
The IUPAC name of ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate (CID 77134389) is ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
The canonical SMILES for ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CC2CCN(C(=O)OC(C)(C)C)C2C1.
What is the InChIKey of ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
The InChIKey is NUFHKZGSNPPTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-15(2,3)21-13(19)17-9-11-7-8-18(12(11)10-17)14(20)22-16(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate?
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 77134389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).