1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate

C24H34BrNO7 — CID 68803719

IUPAC1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate
SMILESCCOC(=O)CCCC(C(=O)COCC(C)C)(C(=O)OC(C)(C)C)C(=O)c1cncc(Br)c1
InChIInChI=1S/C24H34BrNO7/c1-7-32-20(28)9-8-10-24(22(30)33-23(4,5)6,19(27)15-31-14-16(2)3)21(29)17-11-18(25)13-26-12-17/h11-13,16H,7-10,14-15H2,1-6H3
InChIKeyFVTPSLZESBAWNY-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.33
Rot. Bonds13

About 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate

1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate (PubChem CID 68803719) has the molecular formula C24H34BrNO7 and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate
PubChem CID68803719
Molecular FormulaC24H34BrNO7
Molecular Weight528.44 g/mol
Exact Mass527.15
IUPAC Name1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate
SMILESCCOC(=O)CCCC(C(=O)COCC(C)C)(C(=O)OC(C)(C)C)C(=O)c1cncc(Br)c1
InChIInChI=1S/C24H34BrNO7/c1-7-32-20(28)9-8-10-24(22(30)33-23(4,5)6,19(27)15-31-14-16(2)3)21(29)17-11-18(25)13-26-12-17/h11-13,16H,7-10,14-15H2,1-6H3
InChIKeyFVTPSLZESBAWNY-UHFFFAOYSA-N
XLogP4.33
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 7-O-ethyl 2-(2-chloropyridine-4-carbonyl)-2-(2-phenylacetyl)heptanedioate
CID 57481365
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]acetate
CID 3136484
tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
CID 69307091
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
5-bromo-N-(2-hydroxy-2,4-dimethylpentyl)pyridine-3-carboxamide
CID 66180153
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid
CID 150745704
ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
CID 71742853
ethyl 5-(2-methylpropoxy)-4-oxopentanoate
CID 103484854
2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid
CID 151724918

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate (CID 68803719) is 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate is CCOC(=O)CCCC(C(=O)COCC(C)C)(C(=O)OC(C)(C)C)C(=O)c1cncc(Br)c1.
What is the InChIKey of 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate?
The InChIKey is FVTPSLZESBAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrNO7/c1-7-32-20(28)9-8-10-24(22(30)33-23(4,5)6,19(27)15-31-14-16(2)3)21(29)17-11-18(25)13-26-12-17/h11-13,16H,7-10,14-15H2,1-6H3.
What are the key properties of 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate?
1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate has a molecular weight of 528.44 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-ethyl 2-(5-bromopyridine-3-carbonyl)-2-[2-(2-methylpropoxy)acetyl]hexanedioate is sourced from PubChem (CID 68803719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).