tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate

C31H40FNO7 — CID 148969587

IUPACtert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(F)c(-c2ccc(C[C@@H]3CC(CCO)(COC(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C31H40FNO7/c1-20-8-13-25(32)24(16-20)22-11-9-21(10-12-22)17-23-18-31(14-15-34,19-38-28(37)40-30(5,6)7)26(35)33(23)27(36)39-29(2,3)4/h8-13,16,23,34H,14-15,17-19H2,1-7H3/t23-,31?/m1/s1
InChIKeyPTPJIYGCCINPOZ-WNEYBHKTSA-N
MW557.66 g/mol
LogP6.20
Rot. Bonds7

About tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 148969587) has the molecular formula C31H40FNO7 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID148969587
Molecular FormulaC31H40FNO7
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Nametert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCc1ccc(F)c(-c2ccc(C[C@@H]3CC(CCO)(COC(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C31H40FNO7/c1-20-8-13-25(32)24(16-20)22-11-9-21(10-12-22)17-23-18-31(14-15-34,19-38-28(37)40-30(5,6)7)26(35)33(23)27(36)39-29(2,3)4/h8-13,16,23,34H,14-15,17-19H2,1-7H3/t23-,31?/m1/s1
InChIKeyPTPJIYGCCINPOZ-WNEYBHKTSA-N
XLogP6.20
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 167042261
tert-butyl (5R)-5-[2-[4-(5-chloro-2-fluorophenyl)phenyl]ethyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 135209050
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 167042252
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-2-oxo-3-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 167042353
tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 123975471
tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate
CID 118260948
benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 118260732
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130447043
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
CID 123146369
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate (CID 148969587) is tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate is Cc1ccc(F)c(-c2ccc(C[C@@H]3CC(CCO)(COC(=O)OC(C)(C)C)C(=O)N3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is PTPJIYGCCINPOZ-WNEYBHKTSA-N. The full InChI is InChI=1S/C31H40FNO7/c1-20-8-13-25(32)24(16-20)22-11-9-21(10-12-22)17-23-18-31(14-15-34,19-38-28(37)40-30(5,6)7)26(35)33(23)27(36)39-29(2,3)4/h8-13,16,23,34H,14-15,17-19H2,1-7H3/t23-,31?/m1/s1.
What are the key properties of tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 148969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).