ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate

C19H25NO2 — CID 129386228

IUPACethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](C#N)c1ccc(C2CCCCCC2)cc1
InChIInChI=1S/C19H25NO2/c1-2-22-19(21)13-18(14-20)17-11-9-16(10-12-17)15-7-5-3-4-6-8-15/h9-12,15,18H,2-8,13H2,1H3/t18-/m0/s1
InChIKeyOFQUKTAZFGZHSV-SFHVURJKSA-N
MW299.41 g/mol
LogP4.68
Rot. Bonds5

About ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate

ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate (PubChem CID 129386228) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
PubChem CID129386228
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](C#N)c1ccc(C2CCCCCC2)cc1
InChIInChI=1S/C19H25NO2/c1-2-22-19(21)13-18(14-20)17-11-9-16(10-12-17)15-7-5-3-4-6-8-15/h9-12,15,18H,2-8,13H2,1H3/t18-/m0/s1
InChIKeyOFQUKTAZFGZHSV-SFHVURJKSA-N
XLogP4.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
CID 178074574
2-[1-(4-cyclohexylphenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoic acid
CID 19981869
ethyl 2-[(4-cyclohexylbenzoyl)amino]acetate
CID 60547206
4-amino-4-(4-cyclohexylphenyl)butan-2-one
CID 116940518
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
ethyl 3-(4-cycloheptyl-3-hydroxyphenyl)butanoate
CID 22718788
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
CID 126009230
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
CID 125466918

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate (CID 129386228) is ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate is CCOC(=O)C[C@@H](C#N)c1ccc(C2CCCCCC2)cc1.
What is the InChIKey of ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate?
The InChIKey is OFQUKTAZFGZHSV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-22-19(21)13-18(14-20)17-11-9-16(10-12-17)15-7-5-3-4-6-8-15/h9-12,15,18H,2-8,13H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate?
ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate has a molecular weight of 299.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate is sourced from PubChem (CID 129386228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).