[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H15N3O4 — CID 7563079

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H15N3O4/c1-9-14(10(2)23-19-9)16(21)22-11(3)15(20)18-13-6-4-12(8-17)5-7-13/h4-7,11H,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyVQWCPSNIXBKXBH-NSHDSACASA-N
MW313.31 g/mol
LogP2.35
Rot. Bonds4

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7563079) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7563079
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H15N3O4/c1-9-14(10(2)23-19-9)16(21)22-11(3)15(20)18-13-6-4-12(8-17)5-7-13/h4-7,11H,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyVQWCPSNIXBKXBH-NSHDSACASA-N
XLogP2.35
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954703
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549843
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507459
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507634
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531358
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549911
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059616

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7563079) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is VQWCPSNIXBKXBH-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O4/c1-9-14(10(2)23-19-9)16(21)22-11(3)15(20)18-13-6-4-12(8-17)5-7-13/h4-7,11H,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).