methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate

C19H18FNO3 — CID 70759121

IUPACmethyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-12-2-3-17(21)13-8-10-16(20)11-9-13/h4-11,17H,2-3,12H2,1H3
InChIKeyLGLGCIXKNFHFJZ-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.59
Rot. Bonds3

About methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate

methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate (PubChem CID 70759121) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate
PubChem CID70759121
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Namemethyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C19H18FNO3/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-12-2-3-17(21)13-8-10-16(20)11-9-13/h4-11,17H,2-3,12H2,1H3
InChIKeyLGLGCIXKNFHFJZ-UHFFFAOYSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate (CID 70759121) is methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate?
The InChIKey is LGLGCIXKNFHFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-12-2-3-17(21)13-8-10-16(20)11-9-13/h4-11,17H,2-3,12H2,1H3.
What are the key properties of methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate?
methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate has a molecular weight of 327.36 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 70759121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).