tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate

C25H29ClFNO5 — CID 167042261

IUPACtert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(CO)(CCO)CC1Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C25H29ClFNO5/c1-24(2,3)33-23(32)28-19(14-25(15-30,10-11-29)22(28)31)12-16-4-6-17(7-5-16)20-13-18(26)8-9-21(20)27/h4-9,13,19,29-30H,10-12,14-15H2,1-3H3
InChIKeyOQEAUSWTEGUQLI-UHFFFAOYSA-N
MW477.96 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 167042261) has the molecular formula C25H29ClFNO5 and a molecular weight of 477.96 g/mol. Its IUPAC name is tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID167042261
Molecular FormulaC25H29ClFNO5
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Nametert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(CO)(CCO)CC1Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C25H29ClFNO5/c1-24(2,3)33-23(32)28-19(14-25(15-30,10-11-29)22(28)31)12-16-4-6-17(7-5-16)20-13-18(26)8-9-21(20)27/h4-9,13,19,29-30H,10-12,14-15H2,1-3H3
InChIKeyOQEAUSWTEGUQLI-UHFFFAOYSA-N
XLogP4.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 148969587
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 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
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130447043
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
(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130408110
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate (CID 167042261) is tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(CO)(CCO)CC1Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is OQEAUSWTEGUQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO5/c1-24(2,3)33-23(32)28-19(14-25(15-30,10-11-29)22(28)31)12-16-4-6-17(7-5-16)20-13-18(26)8-9-21(20)27/h4-9,13,19,29-30H,10-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 477.96 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 167042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).