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

C19H20FNO3 — CID 59164826

IUPACmethyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIInChI=1S/C19H20FNO3/c1-23-19(22)18-11-10-17(21-18)13-6-8-15(9-7-13)24-12-14-4-2-3-5-16(14)20/h2-9,17-18,21H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyKGOQBAFPBKDQNS-MSOLQXFVSA-N
MW329.37 g/mol
LogP3.37
Rot. Bonds5

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

methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate (PubChem CID 59164826) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate
PubChem CID59164826
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Namemethyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIInChI=1S/C19H20FNO3/c1-23-19(22)18-11-10-17(21-18)13-6-8-15(9-7-13)24-12-14-4-2-3-5-16(14)20/h2-9,17-18,21H,10-12H2,1H3/t17-,18+/m1/s1
InChIKeyKGOQBAFPBKDQNS-MSOLQXFVSA-N
XLogP3.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate (CID 59164826) is methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1.
What is the InChIKey of methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate?
The InChIKey is KGOQBAFPBKDQNS-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-23-19(22)18-11-10-17(21-18)13-6-8-15(9-7-13)24-12-14-4-2-3-5-16(14)20/h2-9,17-18,21H,10-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate has a molecular weight of 329.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).