(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate

C19H18N2O3 — CID 7132798

IUPAC(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(22)21-18(17-5-3-2-4-6-17)11-19(23)24-13-16-9-7-15(12-20)8-10-16/h2-10,18H,11,13H2,1H3,(H,21,22)/t18-/m1/s1
InChIKeyKCQFOKSPKQGECI-GOSISDBHSA-N
MW322.36 g/mol
LogP2.87
Rot. Bonds6

About (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate

(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 7132798) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
PubChem CID7132798
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(22)21-18(17-5-3-2-4-6-17)11-19(23)24-13-16-9-7-15(12-20)8-10-16/h2-10,18H,11,13H2,1H3,(H,21,22)/t18-/m1/s1
InChIKeyKCQFOKSPKQGECI-GOSISDBHSA-N
XLogP2.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
CID 9095588
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
N-(1-phenyl-2-phenylmethoxyethyl)acetamide
CID 75373023
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate (CID 7132798) is (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is KCQFOKSPKQGECI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(22)21-18(17-5-3-2-4-6-17)11-19(23)24-13-16-9-7-15(12-20)8-10-16/h2-10,18H,11,13H2,1H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate?
(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 322.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).