trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate

C20H23NO6 — CID 132607564

IUPACtrans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(C)cc2)[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C20H23NO6/c1-5-25-16(22)19(12-21)15(14-10-8-13(4)9-11-14)20(19,17(23)26-6-2)18(24)27-7-3/h8-11,15H,5-7H2,1-4H3/t15-,19+/m0/s1
InChIKeyVDJFBSXTECXJKW-HNAYVOBHSA-N
MW373.41 g/mol
LogP2.28
Rot. Bonds7

About trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate

trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate (PubChem CID 132607564) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
PubChem CID132607564
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Nametrans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(C)cc2)[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C20H23NO6/c1-5-25-16(22)19(12-21)15(14-10-8-13(4)9-11-14)20(19,17(23)26-6-2)18(24)27-7-3/h8-11,15H,5-7H2,1-4H3/t15-,19+/m0/s1
InChIKeyVDJFBSXTECXJKW-HNAYVOBHSA-N
XLogP2.28
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.28
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

triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate
CID 22298159
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
CID 117059885
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
ethyl 1-cyano-2-(7,8-dimethyl-2-oxochromen-4-yl)-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 132581047

Frequently Asked Questions

What is the IUPAC name of trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate?
The IUPAC name of trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate (CID 132607564) is trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate.
What is the SMILES notation for trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate?
The canonical SMILES for trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(C)cc2)[C@]1(C#N)C(=O)OCC.
What is the InChIKey of trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate?
The InChIKey is VDJFBSXTECXJKW-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H23NO6/c1-5-25-16(22)19(12-21)15(14-10-8-13(4)9-11-14)20(19,17(23)26-6-2)18(24)27-7-3/h8-11,15H,5-7H2,1-4H3/t15-,19+/m0/s1.
What are the key properties of trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate?
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate is sourced from PubChem (CID 132607564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).