methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate

C22H22FNO5 — CID 99875089

IUPACmethyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H22FNO5/c1-28-22(27)18-13-16(29-20-10-6-5-9-17(20)23)14-24(18)21(26)12-11-19(25)15-7-3-2-4-8-15/h2-10,16,18H,11-14H2,1H3/t16-,18-/m0/s1
InChIKeyVMYKQNSOQMTADH-WMZOPIPTSA-N
MW399.42 g/mol
LogP3.01
Rot. Bonds7

About methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 99875089) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID99875089
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Namemethyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C22H22FNO5/c1-28-22(27)18-13-16(29-20-10-6-5-9-17(20)23)14-24(18)21(26)12-11-19(25)15-7-3-2-4-8-15/h2-10,16,18H,11-14H2,1H3/t16-,18-/m0/s1
InChIKeyVMYKQNSOQMTADH-WMZOPIPTSA-N
XLogP3.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875107
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 99874962
methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 99875051
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620295
methyl 4-(2-fluorophenoxy)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylate
CID 90620312
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate (CID 99875089) is methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is VMYKQNSOQMTADH-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-28-22(27)18-13-16(29-20-10-6-5-9-17(20)23)14-24(18)21(26)12-11-19(25)15-7-3-2-4-8-15/h2-10,16,18H,11-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).