methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate

C14H18BrNO3 — CID 114450840

IUPACmethyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCc2cncc(Br)c2)CC1
InChIInChI=1S/C14H18BrNO3/c1-18-14(17)11-2-4-13(5-3-11)19-9-10-6-12(15)8-16-7-10/h6-8,11,13H,2-5,9H2,1H3
InChIKeyYMOPYJHRUCQHNG-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.09
Rot. Bonds4

About methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate

methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate (PubChem CID 114450840) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate
PubChem CID114450840
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCc2cncc(Br)c2)CC1
InChIInChI=1S/C14H18BrNO3/c1-18-14(17)11-2-4-13(5-3-11)19-9-10-6-12(15)8-16-7-10/h6-8,11,13H,2-5,9H2,1H3
InChIKeyYMOPYJHRUCQHNG-UHFFFAOYSA-N
XLogP3.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(oxetan-3-yloxymethyl)pyridine
CID 102607218
[3-[(5-bromo-3-pyridinyl)methoxy]cyclobutyl]methanamine
CID 104799662
methyl 4-[(3-carbamoylphenyl)methoxy]cyclohexane-1-carboxylate
CID 114450493
3-bromo-5-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine
CID 104797401
methyl 4-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclohexane-1-carboxylate
CID 103583959
methyl 4-[(2,3-dichlorophenyl)methoxy]cyclohexane-1-carboxylate
CID 107305584
ethyl 1-[(5-bromo-3-pyridinyl)methyl]piperidine-2-carboxylate
CID 113222665
4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451056
methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
CID 58577910
1-(3-aminocyclopentyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116587348
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
[2-[(5-bromo-3-pyridinyl)methoxy]cyclopentyl]methanamine
CID 104799648

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate (CID 114450840) is methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCc2cncc(Br)c2)CC1.
What is the InChIKey of methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate?
The InChIKey is YMOPYJHRUCQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-14(17)11-2-4-13(5-3-11)19-9-10-6-12(15)8-16-7-10/h6-8,11,13H,2-5,9H2,1H3.
What are the key properties of methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate?
methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-3-pyridinyl)methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 114450840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).