4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C21H27N3O8 — CID 33294815

IUPAC4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cc(C(C)(C)C)no1
InChIInChI=1S/C21H27N3O8/c1-10-15(18(26)29-6)17(16(11(2)22-10)19(27)30-7)20(28)31-9-13(25)23-14-8-12(24-32-14)21(3,4)5/h8,17,22H,9H2,1-7H3,(H,23,25)
InChIKeyPCNCUPMQPUDSPE-UHFFFAOYSA-N
MW449.46 g/mol
LogP1.57
Rot. Bonds6

About 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 33294815) has the molecular formula C21H27N3O8 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID33294815
Molecular FormulaC21H27N3O8
Molecular Weight449.46 g/mol
Exact Mass449.18
IUPAC Name4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cc(C(C)(C)C)no1
InChIInChI=1S/C21H27N3O8/c1-10-15(18(26)29-6)17(16(11(2)22-10)19(27)30-7)20(28)31-9-13(25)23-14-8-12(24-32-14)21(3,4)5/h8,17,22H,9H2,1-7H3,(H,23,25)
InChIKeyPCNCUPMQPUDSPE-UHFFFAOYSA-N
XLogP1.57
TPSA146.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123020
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 42964074
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 31011870
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7603982
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 7603828
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 18776428
(2R)-2-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethoxy]propanoic acid
CID 104875003
4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3637570
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7627100
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 26919046
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 7630533
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7630632

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 33294815) is 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)Nc1cc(C(C)(C)C)no1.
What is the InChIKey of 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is PCNCUPMQPUDSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O8/c1-10-15(18(26)29-6)17(16(11(2)22-10)19(27)30-7)20(28)31-9-13(25)23-14-8-12(24-32-14)21(3,4)5/h8,17,22H,9H2,1-7H3,(H,23,25).
What are the key properties of 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 449.46 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 33294815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).