cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate

C15H13NO6 — CID 11255119

IUPACcis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13NO6/c1-21-13(19)10-7-15(10,14(20)22-2)16-11(17)8-5-3-4-6-9(8)12(16)18/h3-6,10H,7H2,1-2H3/t10-,15-/m0/s1
InChIKeyCXUMKUALNUDMIX-BONVTDFDSA-N
MW303.27 g/mol
LogP0.39
Rot. Bonds3

About cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate

cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate (PubChem CID 11255119) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate
PubChem CID11255119
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Namecis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13NO6/c1-21-13(19)10-7-15(10,14(20)22-2)16-11(17)8-5-3-4-6-9(8)12(16)18/h3-6,10H,7H2,1-2H3/t10-,15-/m0/s1
InChIKeyCXUMKUALNUDMIX-BONVTDFDSA-N
XLogP0.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid
CID 95989830
cis-methyl (1S,2S)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclopropane-1-carboxylate
CID 1239910
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360
methyl (1S,4R)-11-oxo-19-thia-12-azapentacyclo[10.7.0.01,4.05,10.013,18]nonadeca-5,7,9,13,15,17-hexaene-3-carboxylate
CID 100934646
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371
2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(Z)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1,2-dicarboxylate
CID 135025625
methyl 2-phenyl-2-pyrrol-1-ylcyclopropane-1-carboxylate
CID 134918881
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate (CID 11255119) is cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate?
The InChIKey is CXUMKUALNUDMIX-BONVTDFDSA-N. The full InChI is InChI=1S/C15H13NO6/c1-21-13(19)10-7-15(10,14(20)22-2)16-11(17)8-5-3-4-6-9(8)12(16)18/h3-6,10H,7H2,1-2H3/t10-,15-/m0/s1.
What are the key properties of cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate?
cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate has a molecular weight of 303.27 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (1S,2R)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 11255119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).