[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate

C18H16N2O4 — CID 7986057

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C18H16N2O4/c1-12(17(21)20-16-9-4-3-6-14(16)11-19)24-18(22)13-7-5-8-15(10-13)23-2/h3-10,12H,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyQSSAWDMOSCGZAR-GFCCVEGCSA-N
MW324.34 g/mol
LogP2.75
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 7986057) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID7986057
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C18H16N2O4/c1-12(17(21)20-16-9-4-3-6-14(16)11-19)24-18(22)13-7-5-8-15(10-13)23-2/h3-10,12H,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyQSSAWDMOSCGZAR-GFCCVEGCSA-N
XLogP2.75
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521037
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952383
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426319
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612539

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 7986057) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is QSSAWDMOSCGZAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(17(21)20-16-9-4-3-6-14(16)11-19)24-18(22)13-7-5-8-15(10-13)23-2/h3-10,12H,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 324.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 7986057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).