cyanomethyl (3R)-3-benzamido-3-phenylpropanoate

C18H16N2O3 — CID 7214927

IUPACcyanomethyl (3R)-3-benzamido-3-phenylpropanoate
SMILESN#CCOC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c19-11-12-23-17(21)13-16(14-7-3-1-4-8-14)20-18(22)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,22)/t16-/m1/s1
InChIKeyFRNHESLJEBHOTL-MRXNPFEDSA-N
MW308.34 g/mol
LogP2.61
Rot. Bonds6

About cyanomethyl (3R)-3-benzamido-3-phenylpropanoate

cyanomethyl (3R)-3-benzamido-3-phenylpropanoate (PubChem CID 7214927) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is cyanomethyl (3R)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Namecyanomethyl (3R)-3-benzamido-3-phenylpropanoate
PubChem CID7214927
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namecyanomethyl (3R)-3-benzamido-3-phenylpropanoate
SMILESN#CCOC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c19-11-12-23-17(21)13-16(14-7-3-1-4-8-14)20-18(22)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,22)/t16-/m1/s1
InChIKeyFRNHESLJEBHOTL-MRXNPFEDSA-N
XLogP2.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl (3R)-3-benzamido-3-(4-propan-2-yloxyphenyl)propanoate
CID 7310458
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 95595436
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7221887
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (3R)-3-benzamido-3-phenylpropanoate?
The IUPAC name of cyanomethyl (3R)-3-benzamido-3-phenylpropanoate (CID 7214927) is cyanomethyl (3R)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for cyanomethyl (3R)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for cyanomethyl (3R)-3-benzamido-3-phenylpropanoate is N#CCOC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of cyanomethyl (3R)-3-benzamido-3-phenylpropanoate?
The InChIKey is FRNHESLJEBHOTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16N2O3/c19-11-12-23-17(21)13-16(14-7-3-1-4-8-14)20-18(22)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,22)/t16-/m1/s1.
What are the key properties of cyanomethyl (3R)-3-benzamido-3-phenylpropanoate?
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate has a molecular weight of 308.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (3R)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 7214927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).