1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C20H26FN3O4 — CID 68844465

IUPAC1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCC(=O)c1cc(F)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C20H26FN3O4/c1-2-4-17(25)14-11-15(21)19(23-9-6-13(7-10-23)20(27)28)22-16(14)12-24-8-3-5-18(24)26/h11,13H,2-10,12H2,1H3,(H,27,28)
InChIKeyVKJWXLVLJOMPQR-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.63
Rot. Bonds7

About 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68844465) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68844465
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCCC(=O)c1cc(F)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C20H26FN3O4/c1-2-4-17(25)14-11-15(21)19(23-9-6-13(7-10-23)20(27)28)22-16(14)12-24-8-3-5-18(24)26/h11,13H,2-10,12H2,1H3,(H,27,28)
InChIKeyVKJWXLVLJOMPQR-UHFFFAOYSA-N
XLogP2.63
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68844465) is 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is CCCC(=O)c1cc(F)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is VKJWXLVLJOMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-2-4-17(25)14-11-15(21)19(23-9-6-13(7-10-23)20(27)28)22-16(14)12-24-8-3-5-18(24)26/h11,13H,2-10,12H2,1H3,(H,27,28).
What are the key properties of 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 391.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68844465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).