ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate

C18H24ClFN2O4 — CID 86622585

IUPACethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C18H24ClFN2O4/c1-5-25-17(24)12-10-13(20)15(21-14(12)19)22-8-6-11(7-9-22)16(23)26-18(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyYLBFTCABPOGWEC-UHFFFAOYSA-N
MW386.85 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate

ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 86622585) has the molecular formula C18H24ClFN2O4 and a molecular weight of 386.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID86622585
Molecular FormulaC18H24ClFN2O4
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Nameethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C18H24ClFN2O4/c1-5-25-17(24)12-10-13(20)15(21-14(12)19)22-8-6-11(7-9-22)16(23)26-18(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyYLBFTCABPOGWEC-UHFFFAOYSA-N
XLogP3.61
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate (CID 86622585) is ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is YLBFTCABPOGWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O4/c1-5-25-17(24)12-10-13(20)15(21-14(12)19)22-8-6-11(7-9-22)16(23)26-18(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 386.85 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 86622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).