[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate

C21H20N2O4 — CID 16576160

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCCC(OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H20N2O4/c1-3-17(20(24)22-18-11-12(2)27-23-18)26-21(25)16-10-9-14-8-7-13-5-4-6-15(16)19(13)14/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKeyMPFWRSIFBJJRSB-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.81
Rot. Bonds5

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate (PubChem CID 16576160) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
PubChem CID16576160
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCCC(OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)Nc1cc(C)on1
InChIInChI=1S/C21H20N2O4/c1-3-17(20(24)22-18-11-12(2)27-23-18)26-21(25)16-10-9-14-8-7-13-5-4-6-15(16)19(13)14/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,22,23,24)
InChIKeyMPFWRSIFBJJRSB-UHFFFAOYSA-N
XLogP3.81
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate with MolForge

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46644356
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
[(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] 3-iodobenzoate
CID 46644211
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(difluoromethoxy)benzoate
CID 18100896
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 26006796
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101209
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate
CID 51862492
[(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] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 24526366
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888312

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate (CID 16576160) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate is CCC(OC(=O)c1ccc2c3c(cccc13)CC2)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
The InChIKey is MPFWRSIFBJJRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-17(20(24)22-18-11-12(2)27-23-18)26-21(25)16-10-9-14-8-7-13-5-4-6-15(16)19(13)14/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,22,23,24).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate is sourced from PubChem (CID 16576160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).