methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate

C16H22BrNO3 — CID 71003259

IUPACmethyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)(OC)c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H22BrNO3/c1-16(21-3,14-9-8-13(17)10-18-14)12-6-4-11(5-7-12)15(19)20-2/h8-12H,4-7H2,1-3H3
InChIKeySZHGAIXRZLEBRQ-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.69
Rot. Bonds4

About methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate

methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate (PubChem CID 71003259) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate
PubChem CID71003259
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namemethyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)(OC)c2ccc(Br)cn2)CC1
InChIInChI=1S/C16H22BrNO3/c1-16(21-3,14-9-8-13(17)10-18-14)12-6-4-11(5-7-12)15(19)20-2/h8-12H,4-7H2,1-3H3
InChIKeySZHGAIXRZLEBRQ-UHFFFAOYSA-N
XLogP3.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate (CID 71003259) is methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(C)(OC)c2ccc(Br)cn2)CC1.
What is the InChIKey of methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate?
The InChIKey is SZHGAIXRZLEBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(21-3,14-9-8-13(17)10-18-14)12-6-4-11(5-7-12)15(19)20-2/h8-12H,4-7H2,1-3H3.
What are the key properties of methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate?
methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(5-bromo-2-pyridinyl)-1-methoxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71003259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).