methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate

C21H24FNO4 — CID 71054465

IUPACmethyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC[C@@]1(C(=O)OC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIInChI=1S/C21H24FNO4/c1-25-14-21(20(24)26-2)12-11-19(23-21)15-7-9-17(10-8-15)27-13-16-5-3-4-6-18(16)22/h3-10,19,23H,11-14H2,1-2H3/t19-,21-/m1/s1
InChIKeyLAWMMUFUUBTBTR-TZIWHRDSSA-N
MW373.42 g/mol
LogP3.39
Rot. Bonds7

About methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate

methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 71054465) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
PubChem CID71054465
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Namemethyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC[C@@]1(C(=O)OC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIInChI=1S/C21H24FNO4/c1-25-14-21(20(24)26-2)12-11-19(23-21)15-7-9-17(10-8-15)27-13-16-5-3-4-6-18(16)22/h3-10,19,23H,11-14H2,1-2H3/t19-,21-/m1/s1
InChIKeyLAWMMUFUUBTBTR-TZIWHRDSSA-N
XLogP3.39
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate (CID 71054465) is methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate is COC[C@@]1(C(=O)OC)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1.
What is the InChIKey of methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is LAWMMUFUUBTBTR-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-25-14-21(20(24)26-2)12-11-19(23-21)15-7-9-17(10-8-15)27-13-16-5-3-4-6-18(16)22/h3-10,19,23H,11-14H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate?
methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71054465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).