methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C19H17BrFNO4 — CID 90620295

IUPACmethyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrFNO4/c1-25-19(24)16-10-14(26-17-5-3-2-4-15(17)21)11-22(16)18(23)12-6-8-13(20)9-7-12/h2-9,14,16H,10-11H2,1H3
InChIKeyYXIQGTVKBIECEH-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.42
Rot. Bonds4

About methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620295) has the molecular formula C19H17BrFNO4 and a molecular weight of 422.25 g/mol. Its IUPAC name is methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620295
Molecular FormulaC19H17BrFNO4
Molecular Weight422.25 g/mol
Exact Mass421.03
IUPAC Namemethyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrFNO4/c1-25-19(24)16-10-14(26-17-5-3-2-4-15(17)21)11-22(16)18(23)12-6-8-13(20)9-7-12/h2-9,14,16H,10-11H2,1H3
InChIKeyYXIQGTVKBIECEH-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl 4-(2-fluorophenoxy)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylate
CID 90620312
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290
methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate
CID 90620301
methyl 4-(2-fluorophenoxy)-1-[3-(4-fluorophenoxy)benzoyl]pyrrolidine-2-carboxylate
CID 90620215
methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 90620235
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
methyl 4-(2-fluorophenoxy)-1-[4-[(3-methylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxylate
CID 90620167
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620311

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620295) is methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is YXIQGTVKBIECEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO4/c1-25-19(24)16-10-14(26-17-5-3-2-4-15(17)21)11-22(16)18(23)12-6-8-13(20)9-7-12/h2-9,14,16H,10-11H2,1H3.
What are the key properties of methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 422.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).