methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C21H22FNO6 — CID 90620311

IUPACmethyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C21H22FNO6/c1-26-13-8-9-15(19(11-13)27-2)20(24)23-12-14(10-17(23)21(25)28-3)29-18-7-5-4-6-16(18)22/h4-9,11,14,17H,10,12H2,1-3H3
InChIKeyFBGJVPGOIRNZNN-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.68
Rot. Bonds6

About methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620311) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620311
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Namemethyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C21H22FNO6/c1-26-13-8-9-15(19(11-13)27-2)20(24)23-12-14(10-17(23)21(25)28-3)29-18-7-5-4-6-16(18)22/h4-9,11,14,17H,10,12H2,1-3H3
InChIKeyFBGJVPGOIRNZNN-UHFFFAOYSA-N
XLogP2.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620311) is methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is FBGJVPGOIRNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-26-13-8-9-15(19(11-13)27-2)20(24)23-12-14(10-17(23)21(25)28-3)29-18-7-5-4-6-16(18)22/h4-9,11,14,17H,10,12H2,1-3H3.
What are the key properties of methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dimethoxybenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).