methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate

C22H25FN2O4 — CID 164639707

IUPACmethyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2)[C@@H](c2ccccc2F)N1C
InChIInChI=1S/C22H25FN2O4/c1-25-19(22(27)29-3)12-17(20(25)16-9-4-5-10-18(16)23)21(26)24-13-14-7-6-8-15(11-14)28-2/h4-11,17,19-20H,12-13H2,1-3H3,(H,24,26)/t17-,19-,20-/m1/s1
InChIKeyNQSONAJJGTYVCL-MISYRCLQSA-N
MW400.45 g/mol
LogP2.69
Rot. Bonds6

About methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate

methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate (PubChem CID 164639707) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
PubChem CID164639707
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namemethyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2)[C@@H](c2ccccc2F)N1C
InChIInChI=1S/C22H25FN2O4/c1-25-19(22(27)29-3)12-17(20(25)16-9-4-5-10-18(16)23)21(26)24-13-14-7-6-8-15(11-14)28-2/h4-11,17,19-20H,12-13H2,1-3H3,(H,24,26)/t17-,19-,20-/m1/s1
InChIKeyNQSONAJJGTYVCL-MISYRCLQSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate (CID 164639707) is methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](C(=O)NCc2cccc(OC)c2)[C@@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is NQSONAJJGTYVCL-MISYRCLQSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-25-19(22(27)29-3)12-17(20(25)16-9-4-5-10-18(16)23)21(26)24-13-14-7-6-8-15(11-14)28-2/h4-11,17,19-20H,12-13H2,1-3H3,(H,24,26)/t17-,19-,20-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate?
methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-5-(2-fluorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 164639707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).