tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate

C19H30BrNO2 — CID 58201343

IUPACtert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate
SMILESCC(CCCCC(C)(C)C(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C19H30BrNO2/c1-14(15-11-9-12-16(20)21-15)10-7-8-13-19(5,6)17(22)23-18(2,3)4/h9,11-12,14H,7-8,10,13H2,1-6H3
InChIKeyPXABJJGZNQSXPP-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate

tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate (PubChem CID 58201343) has the molecular formula C19H30BrNO2 and a molecular weight of 384.36 g/mol. Its IUPAC name is tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate.

Molecular Properties

Compound Nametert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate
PubChem CID58201343
Molecular FormulaC19H30BrNO2
Molecular Weight384.36 g/mol
Exact Mass383.15
IUPAC Nametert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate
SMILESCC(CCCCC(C)(C)C(=O)OC(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C19H30BrNO2/c1-14(15-11-9-12-16(20)21-15)10-7-8-13-19(5,6)17(22)23-18(2,3)4/h9,11-12,14H,7-8,10,13H2,1-6H3
InChIKeyPXABJJGZNQSXPP-UHFFFAOYSA-N
XLogP5.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(6-bromo-2-pyridinyl)heptanoic acid
CID 58201328
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-hydroxybutyl]carbamate
CID 72659497
tert-butyl N-[1-(6-bromo-2-pyridinyl)-4-methoxybutyl]carbamate
CID 72659489
tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 170577042
1-(6-bromo-2-pyridinyl)pentan-1-ol
CID 58629907
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
1-(6-bromo-2-pyridinyl)-3-methoxypropan-1-ol
CID 58629904
1-(6-bromo-2-pyridinyl)pentyl acetate
CID 87735543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate?
The IUPAC name of tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate (CID 58201343) is tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate.
What is the SMILES notation for tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate?
The canonical SMILES for tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate is CC(CCCCC(C)(C)C(=O)OC(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate?
The InChIKey is PXABJJGZNQSXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrNO2/c1-14(15-11-9-12-16(20)21-15)10-7-8-13-19(5,6)17(22)23-18(2,3)4/h9,11-12,14H,7-8,10,13H2,1-6H3.
What are the key properties of tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate?
tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate has a molecular weight of 384.36 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(6-bromo-2-pyridinyl)-2,2-dimethyloctanoate is sourced from PubChem (CID 58201343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).