4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid

C16H24BrN3O4 — CID 118868308

IUPAC4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid
SMILESCOC1(C)C(Oc2cc(Br)cnc2N)CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C16H24BrN3O4/c1-15(2,3)13-16(4,23-5)11(8-20(13)14(21)22)24-10-6-9(17)7-19-12(10)18/h6-7,11,13H,8H2,1-5H3,(H2,18,19)(H,21,22)
InChIKeyPOVGURZQVHHETP-UHFFFAOYSA-N
MW402.29 g/mol
LogP2.99
Rot. Bonds3

About 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid

4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 118868308) has the molecular formula C16H24BrN3O4 and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid
PubChem CID118868308
Molecular FormulaC16H24BrN3O4
Molecular Weight402.29 g/mol
Exact Mass401.10
IUPAC Name4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid
SMILESCOC1(C)C(Oc2cc(Br)cnc2N)CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C16H24BrN3O4/c1-15(2,3)13-16(4,23-5)11(8-20(13)14(21)22)24-10-6-9(17)7-19-12(10)18/h6-7,11,13H,8H2,1-5H3,(H2,18,19)(H,21,22)
InChIKeyPOVGURZQVHHETP-UHFFFAOYSA-N
XLogP2.99
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid (CID 118868308) is 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid is COC1(C)C(Oc2cc(Br)cnc2N)CN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is POVGURZQVHHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O4/c1-15(2,3)13-16(4,23-5)11(8-20(13)14(21)22)24-10-6-9(17)7-19-12(10)18/h6-7,11,13H,8H2,1-5H3,(H2,18,19)(H,21,22).
What are the key properties of 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid?
4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 402.29 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-bromo-3-pyridinyl)oxy]-2-tert-butyl-3-methoxy-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).