(4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate

C16H22BrNO2 — CID 2374905

IUPAC(4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)12-4-6-14(7-5-12)20-15(19)11-8-13(17)10-18-9-11/h8-10,12,14H,4-7H2,1-3H3
InChIKeyAWXDIWRVWJJOPH-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.61
Rot. Bonds2

About (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate

(4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate (PubChem CID 2374905) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate
PubChem CID2374905
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)12-4-6-14(7-5-12)20-15(19)11-8-13(17)10-18-9-11/h8-10,12,14H,4-7H2,1-3H3
InChIKeyAWXDIWRVWJJOPH-UHFFFAOYSA-N
XLogP4.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate (CID 2374905) is (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate is CC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate?
The InChIKey is AWXDIWRVWJJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)12-4-6-14(7-5-12)20-15(19)11-8-13(17)10-18-9-11/h8-10,12,14H,4-7H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate?
(4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2374905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).