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

C19H18N2O4 — CID 8792692

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C19H18N2O4/c1-13(19(23)21-17-9-4-3-7-15(17)12-20)25-18(22)11-14-6-5-8-16(10-14)24-2/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyOFPRUKJQKBKKLK-ZDUSSCGKSA-N
MW338.36 g/mol
LogP2.68
Rot. Bonds6

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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate (PubChem CID 8792692) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
PubChem CID8792692
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
SMILESCOc1cccc(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C19H18N2O4/c1-13(19(23)21-17-9-4-3-7-15(17)12-20)25-18(22)11-14-6-5-8-16(10-14)24-2/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyOFPRUKJQKBKKLK-ZDUSSCGKSA-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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013723
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514381
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514383
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952383
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925935
N-(2-cyanophenyl)-2-(3-methylphenoxy)propanamide
CID 2989906
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate (CID 8792692) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate is COc1cccc(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate?
The InChIKey is OFPRUKJQKBKKLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13(19(23)21-17-9-4-3-7-15(17)12-20)25-18(22)11-14-6-5-8-16(10-14)24-2/h3-10,13H,11H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-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 [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate is sourced from PubChem (CID 8792692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).