trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate

C14H12N2O2 — CID 102070916

IUPACtrans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C14H12N2O2/c1-2-18-13(17)12-11(14(12,8-15)9-16)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3/t11-,12+/m1/s1
InChIKeyQLZFLGIJZASHFR-NEPJUHHUSA-N
MW240.26 g/mol
LogP2.00
Rot. Bonds3

About trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate

trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate (PubChem CID 102070916) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
PubChem CID102070916
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Nametrans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C14H12N2O2/c1-2-18-13(17)12-11(14(12,8-15)9-16)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3/t11-,12+/m1/s1
InChIKeyQLZFLGIJZASHFR-NEPJUHHUSA-N
XLogP2.00
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-ethyl (1S,3S)-3-(2-bromophenyl)-2,2-dicyanocyclopropane-1-carboxylate
CID 139180407
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 11800166
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 919564
cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
ethyl (3R,5R)-4,4-dicyano-5-phenyl-3-(2-phenylethyl)cyclopentene-1-carboxylate
CID 122224688
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate (CID 102070916) is trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate?
The InChIKey is QLZFLGIJZASHFR-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-18-13(17)12-11(14(12,8-15)9-16)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3/t11-,12+/m1/s1.
What are the key properties of trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate?
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 102070916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).