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

C22H23BrFNO5 — CID 90620181

IUPACmethyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C22H23BrFNO5/c1-28-19-9-7-14(11-16(19)23)8-10-21(26)25-13-15(12-18(25)22(27)29-2)30-20-6-4-3-5-17(20)24/h3-7,9,11,15,18H,8,10,12-13H2,1-2H3
InChIKeyOJVDFPFDFPDOKZ-UHFFFAOYSA-N
MW480.33 g/mol
LogP3.75
Rot. Bonds7

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

methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620181) has the molecular formula C22H23BrFNO5 and a molecular weight of 480.33 g/mol. Its IUPAC name is methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620181
Molecular FormulaC22H23BrFNO5
Molecular Weight480.33 g/mol
Exact Mass479.07
IUPAC Namemethyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C22H23BrFNO5/c1-28-19-9-7-14(11-16(19)23)8-10-21(26)25-13-15(12-18(25)22(27)29-2)30-20-6-4-3-5-17(20)24/h3-7,9,11,15,18H,8,10,12-13H2,1-2H3
InChIKeyOJVDFPFDFPDOKZ-UHFFFAOYSA-N
XLogP3.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620181) is methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)CCc1ccc(OC)c(Br)c1.
What is the InChIKey of methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is OJVDFPFDFPDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO5/c1-28-19-9-7-14(11-16(19)23)8-10-21(26)25-13-15(12-18(25)22(27)29-2)30-20-6-4-3-5-17(20)24/h3-7,9,11,15,18H,8,10,12-13H2,1-2H3.
What are the key properties of methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 480.33 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).