tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

C12H23ClN2O2 — CID 138106317

IUPACtert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2CNCC2(C)C1.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-11(2,3)16-10(15)14-6-9-5-13-7-12(9,4)8-14;/h9,13H,5-8H2,1-4H3;1H
InChIKeyROJFWHMFFXEGJR-UHFFFAOYSA-N
MW262.78 g/mol
LogP1.88
Rot. Bonds

About tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 138106317) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
PubChem CID138106317
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Nametert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2CNCC2(C)C1.Cl
InChIInChI=1S/C12H22N2O2.ClH/c1-11(2,3)16-10(15)14-6-9-5-13-7-12(9,4)8-14;/h9,13H,5-8H2,1-4H3;1H
InChIKeyROJFWHMFFXEGJR-UHFFFAOYSA-N
XLogP1.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl (3aS,7aR)-3a,7-dimethyl-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 154779865
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
1-[(1S,5S)-3-azabicyclo[3.1.0]hexan-1-yl]propan-1-one;tert-butyl (1S,5S)-1-propanoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 163536346
tert-butyl 3a-methyl-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 78035523
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
2-O-tert-butyl 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 138106317) is tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2CNCC2(C)C1.Cl.
What is the InChIKey of tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
The InChIKey is ROJFWHMFFXEGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-11(2,3)16-10(15)14-6-9-5-13-7-12(9,4)8-14;/h9,13H,5-8H2,1-4H3;1H.
What are the key properties of tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 262.78 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 138106317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).