[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

C19H16ClN3O4 — CID 8999365

IUPAC[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C19H16ClN3O4/c1-11-15(20)4-3-5-16(11)22-17(24)12(2)27-19(25)14-8-6-13(7-9-14)18-23-21-10-26-18/h3-10,12H,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyQBDIKEQLPUMRLK-GFCCVEGCSA-N
MW385.81 g/mol
LogP3.88
Rot. Bonds5

About [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 8999365) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
PubChem CID8999365
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)c1ccc(-c2nnco2)cc1
InChIInChI=1S/C19H16ClN3O4/c1-11-15(20)4-3-5-16(11)22-17(24)12(2)27-19(25)14-8-6-13(7-9-14)18-23-21-10-26-18/h3-10,12H,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyQBDIKEQLPUMRLK-GFCCVEGCSA-N
XLogP3.88
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8950145
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999397
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999392
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999415
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570416
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519030
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999438
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999350
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625417
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999406
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (CID 8999365) is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)c1ccc(-c2nnco2)cc1.
What is the InChIKey of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is QBDIKEQLPUMRLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-11-15(20)4-3-5-16(11)22-17(24)12(2)27-19(25)14-8-6-13(7-9-14)18-23-21-10-26-18/h3-10,12H,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 385.81 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 8999365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).