methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate

C14H15BrFNO4 — CID 112733560

IUPACmethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2F)C1
InChIInChI=1S/C14H15BrFNO4/c1-20-14(19)9-4-5-17(7-9)13(18)8-21-12-3-2-10(15)6-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyDUUUVWSNDLQERZ-UHFFFAOYSA-N
MW360.18 g/mol
LogP1.99
Rot. Bonds4

About methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate (PubChem CID 112733560) has the molecular formula C14H15BrFNO4 and a molecular weight of 360.18 g/mol. Its IUPAC name is methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
PubChem CID112733560
Molecular FormulaC14H15BrFNO4
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Namemethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2ccc(Br)cc2F)C1
InChIInChI=1S/C14H15BrFNO4/c1-20-14(19)9-4-5-17(7-9)13(18)8-21-12-3-2-10(15)6-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyDUUUVWSNDLQERZ-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 25477037
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55813073
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate (CID 112733560) is methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)COc2ccc(Br)cc2F)C1.
What is the InChIKey of methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is DUUUVWSNDLQERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO4/c1-20-14(19)9-4-5-17(7-9)13(18)8-21-12-3-2-10(15)6-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 360.18 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).