tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C11H16N2O4 — CID 169410158

IUPACtert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CNC[C@H]2C1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)13-8(14)6-4-12-5-7(6)9(13)15/h6-7,12H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyXXLXWSDASQBHDN-RNFRBKRXSA-N
MW240.26 g/mol
LogP0.13
Rot. Bonds

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

tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 169410158) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID169410158
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nametert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2CNC[C@H]2C1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)13-8(14)6-4-12-5-7(6)9(13)15/h6-7,12H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKeyXXLXWSDASQBHDN-RNFRBKRXSA-N
XLogP0.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl 4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 83850088
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl 3-(dimethylamino)-2,6-dioxopiperidine-1-carboxylate
CID 170979636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 169410158) is tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2CNC[C@H]2C1=O.
What is the InChIKey of tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is XXLXWSDASQBHDN-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)13-8(14)6-4-12-5-7(6)9(13)15/h6-7,12H,4-5H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 169410158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).