triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate

C19H21NO6 — CID 12613415

IUPACtriethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H21NO6/c1-4-24-15(21)18(12-20)14(13-10-8-7-9-11-13)19(18,16(22)25-5-2)17(23)26-6-3/h7-11,14H,4-6H2,1-3H3
InChIKeyVMMOEPRCDOAXGH-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.97
Rot. Bonds7

About triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate

triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate (PubChem CID 12613415) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
PubChem CID12613415
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nametriethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H21NO6/c1-4-24-15(21)18(12-20)14(13-10-8-7-9-11-13)19(18,16(22)25-5-2)17(23)26-6-3/h7-11,14H,4-6H2,1-3H3
InChIKeyVMMOEPRCDOAXGH-UHFFFAOYSA-N
XLogP1.97
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
The IUPAC name of triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate (CID 12613415) is triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate.
What is the SMILES notation for triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
The canonical SMILES for triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate is CCOC(=O)C1(C#N)C(c2ccccc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
The InChIKey is VMMOEPRCDOAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-4-24-15(21)18(12-20)14(13-10-8-7-9-11-13)19(18,16(22)25-5-2)17(23)26-6-3/h7-11,14H,4-6H2,1-3H3.
What are the key properties of triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate?
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate is sourced from PubChem (CID 12613415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).