benzhydryl (2R)-3-cyano-2-phenylpropanoate

C23H19NO2 — CID 166439913

IUPACbenzhydryl (2R)-3-cyano-2-phenylpropanoate
SMILESN#CC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO2/c24-17-16-21(18-10-4-1-5-11-18)23(25)26-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16H2/t21-/m1/s1
InChIKeyPRXNFNWGSRLENZ-OAQYLSRUSA-N
MW341.41 g/mol
LogP5.02
Rot. Bonds6

About benzhydryl (2R)-3-cyano-2-phenylpropanoate

benzhydryl (2R)-3-cyano-2-phenylpropanoate (PubChem CID 166439913) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzhydryl (2R)-3-cyano-2-phenylpropanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-3-cyano-2-phenylpropanoate
PubChem CID166439913
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namebenzhydryl (2R)-3-cyano-2-phenylpropanoate
SMILESN#CC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO2/c24-17-16-21(18-10-4-1-5-11-18)23(25)26-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16H2/t21-/m1/s1
InChIKeyPRXNFNWGSRLENZ-OAQYLSRUSA-N
XLogP5.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 2,2-dihydroxyacetate
CID 11076121
(2R)-3-cyano-N-(2-ethylsulfonylethyl)-2-phenylpropanamide
CID 97340860
4-oxo-6-phenoxy-3-phenylhex-5-ynenitrile
CID 175231898
benzhydryl 2,2-dichloroacetate
CID 102144827
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl 1-hydroxycyclopropane-1-carboxylate
CID 125496378
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl acetate;hydrazine
CID 122610283

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-3-cyano-2-phenylpropanoate?
The IUPAC name of benzhydryl (2R)-3-cyano-2-phenylpropanoate (CID 166439913) is benzhydryl (2R)-3-cyano-2-phenylpropanoate.
What is the SMILES notation for benzhydryl (2R)-3-cyano-2-phenylpropanoate?
The canonical SMILES for benzhydryl (2R)-3-cyano-2-phenylpropanoate is N#CC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R)-3-cyano-2-phenylpropanoate?
The InChIKey is PRXNFNWGSRLENZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19NO2/c24-17-16-21(18-10-4-1-5-11-18)23(25)26-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16H2/t21-/m1/s1.
What are the key properties of benzhydryl (2R)-3-cyano-2-phenylpropanoate?
benzhydryl (2R)-3-cyano-2-phenylpropanoate has a molecular weight of 341.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-3-cyano-2-phenylpropanoate is sourced from PubChem (CID 166439913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).