tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate

C17H24BrNO3 — CID 143824995

IUPACtert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(COc2ccc(Br)cn2)CC1
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)13-6-4-12(5-7-13)11-21-15-9-8-14(18)10-19-15/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyRNIQCFWVJXPVMI-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate

tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate (PubChem CID 143824995) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate
PubChem CID143824995
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(COc2ccc(Br)cn2)CC1
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)13-6-4-12(5-7-13)11-21-15-9-8-14(18)10-19-15/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyRNIQCFWVJXPVMI-UHFFFAOYSA-N
XLogP4.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate (CID 143824995) is tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(COc2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate?
The InChIKey is RNIQCFWVJXPVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)13-6-4-12(5-7-13)11-21-15-9-8-14(18)10-19-15/h8-10,12-13H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate?
tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143824995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).