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

C31H39ClFNO7 — CID 135209050

IUPACtert-butyl (5R)-5-[2-[4-(5-chloro-2-fluorophenyl)phenyl]ethyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OCC1(CCO)C[C@@H](CCc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C31H39ClFNO7/c1-29(2,3)40-27(37)34-23(18-31(15-16-35,26(34)36)19-39-28(38)41-30(4,5)6)13-9-20-7-10-21(11-8-20)24-17-22(32)12-14-25(24)33/h7-8,10-12,14,17,23,35H,9,13,15-16,18-19H2,1-6H3/t23-,31?/m1/s1
InChIKeyZTDPAIXCKMFEDG-WNEYBHKTSA-N
MW592.10 g/mol
LogP6.94
Rot. Bonds8

About 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

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 (PubChem CID 135209050) has the molecular formula C31H39ClFNO7 and a molecular weight of 592.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (5R)-5-[2-[4-(5-chloro-2-fluorophenyl)phenyl]ethyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID135209050
Molecular FormulaC31H39ClFNO7
Molecular Weight592.10 g/mol
Exact Mass591.24
IUPAC Nametert-butyl (5R)-5-[2-[4-(5-chloro-2-fluorophenyl)phenyl]ethyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OCC1(CCO)C[C@@H](CCc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C31H39ClFNO7/c1-29(2,3)40-27(37)34-23(18-31(15-16-35,26(34)36)19-39-28(38)41-30(4,5)6)13-9-20-7-10-21(11-8-20)24-17-22(32)12-14-25(24)33/h7-8,10-12,14,17,23,35H,9,13,15-16,18-19H2,1-6H3/t23-,31?/m1/s1
InChIKeyZTDPAIXCKMFEDG-WNEYBHKTSA-N
XLogP6.94
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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 (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 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 167042261
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
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130447043
(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130408110
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxamide
CID 123905023
3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one
CID 167042346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)OCC1(CCO)C[C@@H](CCc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is ZTDPAIXCKMFEDG-WNEYBHKTSA-N. The full InChI is InChI=1S/C31H39ClFNO7/c1-29(2,3)40-27(37)34-23(18-31(15-16-35,26(34)36)19-39-28(38)41-30(4,5)6)13-9-20-7-10-21(11-8-20)24-17-22(32)12-14-25(24)33/h7-8,10-12,14,17,23,35H,9,13,15-16,18-19H2,1-6H3/t23-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 592.10 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135209050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).