4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

C19H26BrN3O4 — CID 87158877

IUPAC4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCC(Oc3ccc(Br)nc3)C2=O)CCN1C(=O)O
InChIInChI=1S/C19H26BrN3O4/c1-19(2,3)15-10-12(6-8-23(15)18(25)26)22-9-7-14(17(22)24)27-13-4-5-16(20)21-11-13/h4-5,11-12,14-15H,6-10H2,1-3H3,(H,25,26)
InChIKeyREYBDJGGOLIZNC-UHFFFAOYSA-N
MW440.34 g/mol
LogP3.38
Rot. Bonds3

About 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 87158877) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID87158877
Molecular FormulaC19H26BrN3O4
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Name4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCC(Oc3ccc(Br)nc3)C2=O)CCN1C(=O)O
InChIInChI=1S/C19H26BrN3O4/c1-19(2,3)15-10-12(6-8-23(15)18(25)26)22-9-7-14(17(22)24)27-13-4-5-16(20)21-11-13/h4-5,11-12,14-15H,6-10H2,1-3H3,(H,25,26)
InChIKeyREYBDJGGOLIZNC-UHFFFAOYSA-N
XLogP3.38
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 87158877) is 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(N2CCC(Oc3ccc(Br)nc3)C2=O)CCN1C(=O)O.
What is the InChIKey of 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is REYBDJGGOLIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-19(2,3)15-10-12(6-8-23(15)18(25)26)22-9-7-14(17(22)24)27-13-4-5-16(20)21-11-13/h4-5,11-12,14-15H,6-10H2,1-3H3,(H,25,26).
What are the key properties of 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 440.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-bromo-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87158877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).