tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate

C28H38N2O6 — CID 15163211

IUPACtert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate
SMILESCC(=O)OCc1cc(CCC(=O)OC(C)(C)C)cc(-c2cc(CCC(=O)OC(C)(C)C)cc(C)n2)n1
InChIInChI=1S/C28H38N2O6/c1-18-13-20(9-11-25(32)35-27(3,4)5)15-23(29-18)24-16-21(10-12-26(33)36-28(6,7)8)14-22(30-24)17-34-19(2)31/h13-16H,9-12,17H2,1-8H3
InChIKeyJWBNIBXAMHELAE-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate

tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate (PubChem CID 15163211) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate
PubChem CID15163211
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Nametert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate
SMILESCC(=O)OCc1cc(CCC(=O)OC(C)(C)C)cc(-c2cc(CCC(=O)OC(C)(C)C)cc(C)n2)n1
InChIInChI=1S/C28H38N2O6/c1-18-13-20(9-11-25(32)35-27(3,4)5)15-23(29-18)24-16-21(10-12-26(33)36-28(6,7)8)14-22(30-24)17-34-19(2)31/h13-16H,9-12,17H2,1-8H3
InChIKeyJWBNIBXAMHELAE-UHFFFAOYSA-N
XLogP5.06
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
CID 91703257
[(2S)-2-hexanoyloxy-3-[(6-pyridin-2-yl-2-pyridinyl)methoxy]propyl] hexanoate
CID 131635624
[2-(4-Methylpiperazin-1-yl)-1-phenylethyl] 2-pyridin-2-ylacetate
CID 145967031
Ethyl 6-phenylpyridine-2-carboxylate
CID 14899386
6-(4-Fluorophenyl)-6-[(6-methyl-2-pyridinyl)methyl]oxan-2-one
CID 135036426
2-[(1R)-1-methoxy-2,2-dimethylpropyl]-6-[6-[(1R)-1-methoxy-2,2-dimethylpropyl]-2-pyridinyl]pyridine
CID 11081516
Pyridin-2-ylmethyl 3-phenylbutanoate
CID 11219036
(6-benzyl-2-pyridinyl)methyl (E)-4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 20293445
(6-Benzyl-2-pyridyl)methyl 4-(4-fluorophenyl)-2-isopropyl-3-butenoate
CID 53999119
(6-Ethyl-2-pyridinyl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 58793697
4-[3-(4-Tert-butoxycarbonyl-phenyl)-1-fluoro-propyl]-6-methyl-pyridine-2-carboxylic acid ethyl ester
CID 69246017
Ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate
CID 69369585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate (CID 15163211) is tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate is CC(=O)OCc1cc(CCC(=O)OC(C)(C)C)cc(-c2cc(CCC(=O)OC(C)(C)C)cc(C)n2)n1.
What is the InChIKey of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
The InChIKey is JWBNIBXAMHELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-18-13-20(9-11-25(32)35-27(3,4)5)15-23(29-18)24-16-21(10-12-26(33)36-28(6,7)8)14-22(30-24)17-34-19(2)31/h13-16H,9-12,17H2,1-8H3.
What are the key properties of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate has a molecular weight of 498.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate is sourced from PubChem (CID 15163211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).