[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate

C15H14ClN3O6 — CID 51862492

IUPAC[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc(C)on1
InChIInChI=1S/C15H14ClN3O6/c1-3-12(14(20)17-13-6-8(2)25-18-13)24-15(21)10-5-4-9(16)7-11(10)19(22)23/h4-7,12H,3H2,1-2H3,(H,17,18,20)/t12-/m1/s1
InChIKeyRGVRJIXKHOWGSE-GFCCVEGCSA-N
MW367.75 g/mol
LogP3.12
Rot. Bonds6

About [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 51862492) has the molecular formula C15H14ClN3O6 and a molecular weight of 367.75 g/mol. Its IUPAC name is [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID51862492
Molecular FormulaC15H14ClN3O6
Molecular Weight367.75 g/mol
Exact Mass367.06
IUPAC Name[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc(C)on1
InChIInChI=1S/C15H14ClN3O6/c1-3-12(14(20)17-13-6-8(2)25-18-13)24-15(21)10-5-4-9(16)7-11(10)19(22)23/h4-7,12H,3H2,1-2H3,(H,17,18,20)/t12-/m1/s1
InChIKeyRGVRJIXKHOWGSE-GFCCVEGCSA-N
XLogP3.12
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 40938457
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 24526449
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
2-(2,4-dichlorophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 17249236
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 24526531
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(difluoromethoxy)benzoate
CID 18100896
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 16576160
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27351832

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate (CID 51862492) is [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate is CC[C@@H](OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc(C)on1.
What is the InChIKey of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is RGVRJIXKHOWGSE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14ClN3O6/c1-3-12(14(20)17-13-6-8(2)25-18-13)24-15(21)10-5-4-9(16)7-11(10)19(22)23/h4-7,12H,3H2,1-2H3,(H,17,18,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate?
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 367.75 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 51862492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).