[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

C16H13N3O3 — CID 7783859

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESC[C@@H](OC(=O)c1ccncc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H13N3O3/c1-11(22-16(21)13-6-8-18-9-7-13)15(20)19-14-4-2-12(10-17)3-5-14/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1
InChIKeySIHCKZCHYINVES-LLVKDONJSA-N
MW295.30 g/mol
LogP2.14
Rot. Bonds4

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 7783859) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID7783859
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESC[C@@H](OC(=O)c1ccncc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H13N3O3/c1-11(22-16(21)13-6-8-18-9-7-13)15(20)19-14-4-2-12(10-17)3-5-14/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1
InChIKeySIHCKZCHYINVES-LLVKDONJSA-N
XLogP2.14
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985979
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pyridine-4-carboxylate
CID 7783819
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178
[1-oxo-1-(pyridin-4-ylamino)propan-2-yl] 4-aminobenzoate
CID 23999801
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 7783859) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is C[C@@H](OC(=O)c1ccncc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is SIHCKZCHYINVES-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-11(22-16(21)13-6-8-18-9-7-13)15(20)19-14-4-2-12(10-17)3-5-14/h2-9,11H,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 7783859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).