diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate

C17H17NO6 — CID 169410251

IUPACdiethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO6/c1-3-23-15(21)17(16(22)24-4-2)9-12(17)18-13(19)10-7-5-6-8-11(10)14(18)20/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyRVTQPLFNTRIOHW-GFCCVEGCSA-N
MW331.32 g/mol
LogP1.17
Rot. Bonds5

About diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate

diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate (PubChem CID 169410251) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
PubChem CID169410251
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namediethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17NO6/c1-3-23-15(21)17(16(22)24-4-2)9-12(17)18-13(19)10-7-5-6-8-11(10)14(18)20/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1
InChIKeyRVTQPLFNTRIOHW-GFCCVEGCSA-N
XLogP1.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate
CID 67223908
diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
CID 57413166
cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 169438411
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
2-(2-methyl-2-trimethylsilylcyclopropyl)isoindole-1,3-dione
CID 90361347
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate (CID 169410251) is diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate?
The InChIKey is RVTQPLFNTRIOHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO6/c1-3-23-15(21)17(16(22)24-4-2)9-12(17)18-13(19)10-7-5-6-8-11(10)14(18)20/h5-8,12H,3-4,9H2,1-2H3/t12-/m1/s1.
What are the key properties of diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate?
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 169410251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).