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

C26H34FN3O8 — CID 68943784

IUPAC2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid
SMILESCCC(C(=O)O)(C(=O)O)C(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C26H34FN3O8/c1-5-26(23(34)35,24(36)37)20(32)16-13-17(27)21(28-18(16)14-30-10-6-7-19(30)31)29-11-8-15(9-12-29)22(33)38-25(2,3)4/h13,15H,5-12,14H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyQNSZBPQXQHOHDX-UHFFFAOYSA-N
MW535.57 g/mol
LogP2.65
Rot. Bonds9

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

2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid (PubChem CID 68943784) has the molecular formula C26H34FN3O8 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid
PubChem CID68943784
Molecular FormulaC26H34FN3O8
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid
SMILESCCC(C(=O)O)(C(=O)O)C(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C26H34FN3O8/c1-5-26(23(34)35,24(36)37)20(32)16-13-17(27)21(28-18(16)14-30-10-6-7-19(30)31)29-11-8-15(9-12-29)22(33)38-25(2,3)4/h13,15H,5-12,14H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyQNSZBPQXQHOHDX-UHFFFAOYSA-N
XLogP2.65
TPSA154.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid?
The IUPAC name of 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid (CID 68943784) is 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid.
What is the SMILES notation for 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid?
The canonical SMILES for 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid is CCC(C(=O)O)(C(=O)O)C(=O)c1cc(F)c(N2CCC(C(=O)OC(C)(C)C)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid?
The InChIKey is QNSZBPQXQHOHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O8/c1-5-26(23(34)35,24(36)37)20(32)16-13-17(27)21(28-18(16)14-30-10-6-7-19(30)31)29-11-8-15(9-12-29)22(33)38-25(2,3)4/h13,15H,5-12,14H2,1-4H3,(H,34,35)(H,36,37).
What are the key properties of 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid?
2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid has a molecular weight of 535.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbonyl]propanedioic acid is sourced from PubChem (CID 68943784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).