methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate

C21H22ClFN2O4 — CID 26339856

IUPACmethyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C21H22ClFN2O4/c1-29-21(28)18-10-17(24-20(27)8-13-2-5-16(23)6-3-13)12-25(18)11-14-9-15(22)4-7-19(14)26/h2-7,9,17-18,26H,8,10-12H2,1H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyFLWSMMNDNJZUQC-MSOLQXFVSA-N
MW420.87 g/mol
LogP2.66
Rot. Bonds6

About methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate (PubChem CID 26339856) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
PubChem CID26339856
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Namemethyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C21H22ClFN2O4/c1-29-21(28)18-10-17(24-20(27)8-13-2-5-16(23)6-3-13)12-25(18)11-14-9-15(22)4-7-19(14)26/h2-7,9,17-18,26H,8,10-12H2,1H3,(H,24,27)/t17-,18+/m1/s1
InChIKeyFLWSMMNDNJZUQC-MSOLQXFVSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-1-{2-[3-(4-Chloro-phenyl)-2-mercapto-propionylamino]-acetyl}-5-(2-hydroxy-phenyl)-pyrrolidine-2-carboxylic acid
CID 44321618
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859082
(S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidine-2-carboxylic acid 5-chloro-2-hydroxy-benzylamide
CID 11794918
ethyl 2-((R)-1-((S)-2-((2-(aminomethyl)-5-chlorobenzyl)carbamoyl)pyrrolidin-1-yl)-4-(4-hydroxyphenyl)-1-oxobutan-2-ylamino)acetate
CID 44426253
(2R,4S)-4-benzyl-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 147701858
(2S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 151147646
(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 153071659
(2R,4S)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 153126262
(2R,4R)-N-[(2S)-1-[(5-chloro-2-hydroxy-3-methylphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 156458819
(2R)-2-amino-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 152436996
(2R,4R)-N-[(2S)-1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 156458939
methyl (4S)-4-{[(3'-fluoro-4-biphenylyl)carbonyl]amino}-1-(2-hydroxybenzyl)-L-prolinate
CID 42238515

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate (CID 26339856) is methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1O.
What is the InChIKey of methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is FLWSMMNDNJZUQC-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-29-21(28)18-10-17(24-20(27)8-13-2-5-16(23)6-3-13)12-25(18)11-14-9-15(22)4-7-19(14)26/h2-7,9,17-18,26H,8,10-12H2,1H3,(H,24,27)/t17-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26339856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).