1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid

C19H26BrN3O6 — CID 69181251

IUPAC1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)(C)CCOc1cncc(Br)c1
InChIInChI=1S/C19H26BrN3O6/c1-19(2,6-8-29-13-9-12(20)10-21-11-13)15(22-18(27)28-3)16(24)23-7-4-5-14(23)17(25)26/h9-11,14-15H,4-8H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyOLGQFPDTWOMFDB-UHFFFAOYSA-N
MW472.34 g/mol
LogP2.44
Rot. Bonds8

About 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid

1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 69181251) has the molecular formula C19H26BrN3O6 and a molecular weight of 472.34 g/mol. Its IUPAC name is 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID69181251
Molecular FormulaC19H26BrN3O6
Molecular Weight472.34 g/mol
Exact Mass471.10
IUPAC Name1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)(C)CCOc1cncc(Br)c1
InChIInChI=1S/C19H26BrN3O6/c1-19(2,6-8-29-13-9-12(20)10-21-11-13)15(22-18(27)28-3)16(24)23-7-4-5-14(23)17(25)26/h9-11,14-15H,4-8H2,1-3H3,(H,22,27)(H,25,26)
InChIKeyOLGQFPDTWOMFDB-UHFFFAOYSA-N
XLogP2.44
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-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

Related Compounds

4-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylbutanoic acid
CID 65248045
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
(2S)-1-(3-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxylic acid
CID 110837105
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetyl]pyrrolidine-2-carboxylic acid
CID 10338222
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 119176168

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid (CID 69181251) is 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid is COC(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)(C)CCOc1cncc(Br)c1.
What is the InChIKey of 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OLGQFPDTWOMFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O6/c1-19(2,6-8-29-13-9-12(20)10-21-11-13)15(22-18(27)28-3)16(24)23-7-4-5-14(23)17(25)26/h9-11,14-15H,4-8H2,1-3H3,(H,22,27)(H,25,26).
What are the key properties of 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 472.34 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-bromo-3-pyridinyl)oxy]-2-(methoxycarbonylamino)-3,3-dimethylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69181251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).