(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate

C13H16FNO3 — CID 115645314

IUPAC(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate
SMILESCOC1CCCC(OC(=O)c2ccncc2F)C1
InChIInChI=1S/C13H16FNO3/c1-17-9-3-2-4-10(7-9)18-13(16)11-5-6-15-8-12(11)14/h5-6,8-10H,2-4,7H2,1H3
InChIKeyNLYTYJBOPAYESK-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.34
Rot. Bonds3

About (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate

(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate (PubChem CID 115645314) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate
PubChem CID115645314
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate
SMILESCOC1CCCC(OC(=O)c2ccncc2F)C1
InChIInChI=1S/C13H16FNO3/c1-17-9-3-2-4-10(7-9)18-13(16)11-5-6-15-8-12(11)14/h5-6,8-10H,2-4,7H2,1H3
InChIKeyNLYTYJBOPAYESK-UHFFFAOYSA-N
XLogP2.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate?
The IUPAC name of (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate (CID 115645314) is (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate.
What is the SMILES notation for (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate?
The canonical SMILES for (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate is COC1CCCC(OC(=O)c2ccncc2F)C1.
What is the InChIKey of (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate?
The InChIKey is NLYTYJBOPAYESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-9-3-2-4-10(7-9)18-13(16)11-5-6-15-8-12(11)14/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate?
(3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclohexyl) 3-fluoropyridine-4-carboxylate is sourced from PubChem (CID 115645314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).