tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate

C25H40BrNO3 — CID 123820818

IUPACtert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate
SMILESCCCC(CCC(C)C(C)C(=O)OC(C)(C)C)C1CC1COCc1ccc(Br)cn1
InChIInChI=1S/C25H40BrNO3/c1-7-8-19(10-9-17(2)18(3)24(28)30-25(4,5)6)23-13-20(23)15-29-16-22-12-11-21(26)14-27-22/h11-12,14,17-20,23H,7-10,13,15-16H2,1-6H3
InChIKeySHRYYVNZWHOZKR-UHFFFAOYSA-N
MW482.50 g/mol
LogP6.81
Rot. Bonds12

About tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate

tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate (PubChem CID 123820818) has the molecular formula C25H40BrNO3 and a molecular weight of 482.50 g/mol. Its IUPAC name is tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate
PubChem CID123820818
Molecular FormulaC25H40BrNO3
Molecular Weight482.50 g/mol
Exact Mass481.22
IUPAC Nametert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate
SMILESCCCC(CCC(C)C(C)C(=O)OC(C)(C)C)C1CC1COCc1ccc(Br)cn1
InChIInChI=1S/C25H40BrNO3/c1-7-8-19(10-9-17(2)18(3)24(28)30-25(4,5)6)23-13-20(23)15-29-16-22-12-11-21(26)14-27-22/h11-12,14,17-20,23H,7-10,13,15-16H2,1-6H3
InChIKeySHRYYVNZWHOZKR-UHFFFAOYSA-N
XLogP6.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate with MolForge

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Related Compounds

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CID 3673
(Pyridin-2-yl)methyl cyclohexyl(phenyl)acetate--hydrogen chloride (1/1)
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CID 131385454
Pyridin-2-ylmethyl 3-phenylbutanoate
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Pyridin-2-ylmethyl 2-phenylpropanoate
CID 101111026
Pyridin-2-ylmethyl 6-oxoheptanoate
CID 101269333
2-Pyridylmethyl heptanoate
CID 4289263
Pyridin-2-ylmethyl 3-methyl-6-oxoheptanoate
CID 15527484
Pyridin-2-ylmethyl cyclohexanecarboxylate
CID 15527486
Linoleic acid picolinyl ester
CID 129726914
Rel-3-bromo-2-((((1s,4s)-4-phenylcyclohexyl)oxy)methyl)pyridine
CID 140802397
(3-Methyl-1-pyridin-2-ylbutyl) 2-(oxolan-2-yl)acetate
CID 71850286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate?
The IUPAC name of tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate (CID 123820818) is tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate.
What is the SMILES notation for tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate?
The canonical SMILES for tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate is CCCC(CCC(C)C(C)C(=O)OC(C)(C)C)C1CC1COCc1ccc(Br)cn1.
What is the InChIKey of tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate?
The InChIKey is SHRYYVNZWHOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BrNO3/c1-7-8-19(10-9-17(2)18(3)24(28)30-25(4,5)6)23-13-20(23)15-29-16-22-12-11-21(26)14-27-22/h11-12,14,17-20,23H,7-10,13,15-16H2,1-6H3.
What are the key properties of tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate?
tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate has a molecular weight of 482.50 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]-2,3-dimethylnonanoate is sourced from PubChem (CID 123820818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).