[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate

C19H18N2O4 — CID 7705335

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O4/c1-13(19(23)21-16-5-3-4-15(10-16)12-20)25-18(22)11-14-6-8-17(24-2)9-7-14/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyQOEZXDLOSACILG-CYBMUJFWSA-N
MW338.36 g/mol
LogP2.68
Rot. Bonds6

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 7705335) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
PubChem CID7705335
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O4/c1-13(19(23)21-16-5-3-4-15(10-16)12-20)25-18(22)11-14-6-8-17(24-2)9-7-14/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyQOEZXDLOSACILG-CYBMUJFWSA-N
XLogP2.68
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654402
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate (CID 7705335) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is QOEZXDLOSACILG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(19(23)21-16-5-3-4-15(10-16)12-20)25-18(22)11-14-6-8-17(24-2)9-7-14/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 338.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 7705335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).