1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H15BrFNO4 — CID 119258071

IUPAC1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(COc1ccc2cc(Br)ccc2c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H15BrFNO4/c18-13-3-1-12-8-14(4-2-11(12)7-13)24-9-15(21)20-6-5-17(19,10-20)16(22)23/h1-4,7-8H,5-6,9-10H2,(H,22,23)
InChIKeyOFZNENLEXIJBBY-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.01
Rot. Bonds4

About 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258071) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258071
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(COc1ccc2cc(Br)ccc2c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H15BrFNO4/c18-13-3-1-12-8-14(4-2-11(12)7-13)24-9-15(21)20-6-5-17(19,10-20)16(22)23/h1-4,7-8H,5-6,9-10H2,(H,22,23)
InChIKeyOFZNENLEXIJBBY-UHFFFAOYSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
methyl 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-phenylpiperidine-4-carboxylate
CID 55776250
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
4-[2-(6-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxylic acid
CID 119238762
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119519137
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251036
3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
1-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-2-naphthalen-2-yloxyethanone
CID 167777037
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
2-(6-bromonaphthalen-2-yl)oxy-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55733510
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258071) is 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(COc1ccc2cc(Br)ccc2c1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is OFZNENLEXIJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c18-13-3-1-12-8-14(4-2-11(12)7-13)24-9-15(21)20-6-5-17(19,10-20)16(22)23/h1-4,7-8H,5-6,9-10H2,(H,22,23).
What are the key properties of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 396.21 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).