(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C22H22FNO6 — CID 55728411

IUPAC(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C22H22FNO6/c1-29-21(27)15-8-6-14(7-9-15)13-30-22(28)19-11-17(25)12-24(19)20(26)10-16-4-2-3-5-18(16)23/h2-9,17,19,25H,10-13H2,1H3
InChIKeyCLEGCLJZDBURSB-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.86
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55728411) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55728411
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C22H22FNO6/c1-29-21(27)15-8-6-14(7-9-15)13-30-22(28)19-11-17(25)12-24(19)20(26)10-16-4-2-3-5-18(16)23/h2-9,17,19,25H,10-13H2,1H3
InChIKeyCLEGCLJZDBURSB-UHFFFAOYSA-N
XLogP1.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55728475
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 27933122
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55999021
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55999022
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 55998493
N-(1-benzyl-5-methylpyrrolidin-3-yl)-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154849933
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 66052196
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
1-[2-(2-fluorophenyl)acetyl]-4-hydroxy-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 154849911
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55728411) is (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)c1ccc(COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CLEGCLJZDBURSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-29-21(27)15-8-6-14(7-9-15)13-30-22(28)19-11-17(25)12-24(19)20(26)10-16-4-2-3-5-18(16)23/h2-9,17,19,25H,10-13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
(4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).