ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate

C19H18FNO2 — CID 138970475

IUPACethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C23CC(c4ccc(F)cc4)(C2)C3)nc1
InChIInChI=1S/C19H18FNO2/c1-2-23-17(22)13-3-8-16(21-9-13)19-10-18(11-19,12-19)14-4-6-15(20)7-5-14/h3-9H,2,10-12H2,1H3
InChIKeyPTTCYLOBHDQNDB-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.77
Rot. Bonds4

About ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate

ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate (PubChem CID 138970475) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate
PubChem CID138970475
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Nameethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C23CC(c4ccc(F)cc4)(C2)C3)nc1
InChIInChI=1S/C19H18FNO2/c1-2-23-17(22)13-3-8-16(21-9-13)19-10-18(11-19,12-19)14-4-6-15(20)7-5-14/h3-9H,2,10-12H2,1H3
InChIKeyPTTCYLOBHDQNDB-UHFFFAOYSA-N
XLogP3.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate (CID 138970475) is ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C23CC(c4ccc(F)cc4)(C2)C3)nc1.
What is the InChIKey of ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate?
The InChIKey is PTTCYLOBHDQNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-2-23-17(22)13-3-8-16(21-9-13)19-10-18(11-19,12-19)14-4-6-15(20)7-5-14/h3-9H,2,10-12H2,1H3.
What are the key properties of ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate?
ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate is sourced from PubChem (CID 138970475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).