(4-tert-butylcyclohexyl) pyridine-4-carboxylate

C16H23NO2 — CID 2426136

IUPAC(4-tert-butylcyclohexyl) pyridine-4-carboxylate
SMILESCC(C)(C)C1CCC(OC(=O)c2ccncc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(2,3)13-4-6-14(7-5-13)19-15(18)12-8-10-17-11-9-12/h8-11,13-14H,4-7H2,1-3H3
InChIKeyKBOBEDQCTCVBAO-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.84
Rot. Bonds2

About (4-tert-butylcyclohexyl) pyridine-4-carboxylate

(4-tert-butylcyclohexyl) pyridine-4-carboxylate (PubChem CID 2426136) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) pyridine-4-carboxylate
PubChem CID2426136
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4-tert-butylcyclohexyl) pyridine-4-carboxylate
SMILESCC(C)(C)C1CCC(OC(=O)c2ccncc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(2,3)13-4-6-14(7-5-13)19-15(18)12-8-10-17-11-9-12/h8-11,13-14H,4-7H2,1-3H3
InChIKeyKBOBEDQCTCVBAO-UHFFFAOYSA-N
XLogP3.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) pyridine-4-carboxylate?
The IUPAC name of (4-tert-butylcyclohexyl) pyridine-4-carboxylate (CID 2426136) is (4-tert-butylcyclohexyl) pyridine-4-carboxylate.
What is the SMILES notation for (4-tert-butylcyclohexyl) pyridine-4-carboxylate?
The canonical SMILES for (4-tert-butylcyclohexyl) pyridine-4-carboxylate is CC(C)(C)C1CCC(OC(=O)c2ccncc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) pyridine-4-carboxylate?
The InChIKey is KBOBEDQCTCVBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)13-4-6-14(7-5-13)19-15(18)12-8-10-17-11-9-12/h8-11,13-14H,4-7H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) pyridine-4-carboxylate?
(4-tert-butylcyclohexyl) pyridine-4-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) pyridine-4-carboxylate is sourced from PubChem (CID 2426136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).