methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate

C11H13NO4 — CID 178096699

IUPACmethyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate
SMILESCOC(=O)[C@@]1(C)CC12[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C11H13NO4/c1-10(9(15)16-3)4-11(10)5-6(11)8(14)12(2)7(5)13/h5-6H,4H2,1-3H3/t5-,6+,10-,11?/m1/s1
InChIKeyQJOHFLPNLLWHNH-QRRDKMIYSA-N
MW223.23 g/mol
LogP-0.20
Rot. Bonds1

About methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate

methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate (PubChem CID 178096699) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate
PubChem CID178096699
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate
SMILESCOC(=O)[C@@]1(C)CC12[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C11H13NO4/c1-10(9(15)16-3)4-11(10)5-6(11)8(14)12(2)7(5)13/h5-6H,4H2,1-3H3/t5-,6+,10-,11?/m1/s1
InChIKeyQJOHFLPNLLWHNH-QRRDKMIYSA-N
XLogP-0.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl (1R,1'R,2R,3S,5R)-3-hydroxy-1',6,6-trimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]-1'-carboxylate
CID 101057759
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400127
methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
CID 10518852
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate
CID 154177184
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811
methyl (1R,3S,3aR,6aS)-1-(4-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7399991
methyl 1-(4-chlorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217337
methyl (1R,3S,3aR,6aS)-1-(furan-2-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400057
methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 50951290

Frequently Asked Questions

What is the IUPAC name of methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate (CID 178096699) is methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate is COC(=O)[C@@]1(C)CC12[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate?
The InChIKey is QJOHFLPNLLWHNH-QRRDKMIYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-10(9(15)16-3)4-11(10)5-6(11)8(14)12(2)7(5)13/h5-6H,4H2,1-3H3/t5-,6+,10-,11?/m1/s1.
What are the key properties of methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate?
methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate has a molecular weight of 223.23 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 178096699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).