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

C23H32FN3O5 — CID 68941664

IUPACethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C23H32FN3O5/c1-5-31-22(30)16-13-17(24)20(25-18(16)14-27-10-6-7-19(27)28)26-11-8-15(9-12-26)21(29)32-23(2,3)4/h13,15H,5-12,14H2,1-4H3
InChIKeyJGSFQHUBYWSBLW-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.08
Rot. Bonds6

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

ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 68941664) has the molecular formula C23H32FN3O5 and a molecular weight of 449.52 g/mol. Its IUPAC name is ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID68941664
Molecular FormulaC23H32FN3O5
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Nameethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C23H32FN3O5/c1-5-31-22(30)16-13-17(24)20(25-18(16)14-27-10-6-7-19(27)28)26-11-8-15(9-12-26)21(29)32-23(2,3)4/h13,15H,5-12,14H2,1-4H3
InChIKeyJGSFQHUBYWSBLW-UHFFFAOYSA-N
XLogP3.08
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 68941664) is ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O.
What is the InChIKey of ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is JGSFQHUBYWSBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O5/c1-5-31-22(30)16-13-17(24)20(25-18(16)14-27-10-6-7-19(27)28)26-11-8-15(9-12-26)21(29)32-23(2,3)4/h13,15H,5-12,14H2,1-4H3.
What are the key properties of ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 449.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 68941664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).