tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid

C13H22N2O6 — CID 156758123

IUPACtert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1CCC2CNCC21.O=C(O)C(=O)O
InChIInChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-5-4-8-6-12-7-9(8)13;3-1(4)2(5)6/h8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXXSOHTQXIXQETM-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.37
Rot. Bonds

About tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid

tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid (PubChem CID 156758123) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
PubChem CID156758123
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Nametert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1CCC2CNCC21.O=C(O)C(=O)O
InChIInChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-5-4-8-6-12-7-9(8)13;3-1(4)2(5)6/h8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXXSOHTQXIXQETM-UHFFFAOYSA-N
XLogP0.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 161427506
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
CID 95387190
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid?
The IUPAC name of tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid (CID 156758123) is tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid is CC(C)(C)OC(=O)N1CCC2CNCC21.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid?
The InChIKey is XXSOHTQXIXQETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C2H2O4/c1-11(2,3)15-10(14)13-5-4-8-6-12-7-9(8)13;3-1(4)2(5)6/h8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid?
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid has a molecular weight of 302.33 g/mol, XLogP of 0.37, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid is sourced from PubChem (CID 156758123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).