methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C22H24FNO4 — CID 155775303

IUPACmethyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H24FNO4/c1-27-21(26)22(16-28-15-18-6-3-2-4-7-18)12-5-13-24(22)20(25)14-17-8-10-19(23)11-9-17/h2-4,6-11H,5,12-16H2,1H3/t22-/m1/s1
InChIKeyYELBTYXQSJKINW-JOCHJYFZSA-N
MW385.44 g/mol
LogP3.12
Rot. Bonds7

About methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 155775303) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID155775303
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Namemethyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H24FNO4/c1-27-21(26)22(16-28-15-18-6-3-2-4-7-18)12-5-13-24(22)20(25)14-17-8-10-19(23)11-9-17/h2-4,6-11H,5,12-16H2,1H3/t22-/m1/s1
InChIKeyYELBTYXQSJKINW-JOCHJYFZSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 155775303) is methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is YELBTYXQSJKINW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-27-21(26)22(16-28-15-18-6-3-2-4-7-18)12-5-13-24(22)20(25)14-17-8-10-19(23)11-9-17/h2-4,6-11H,5,12-16H2,1H3/t22-/m1/s1.
What are the key properties of methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-(4-fluorophenyl)acetyl]-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 155775303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).