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

C25H29ClFNO4 — CID 167042252

IUPACtert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCCC1(CO)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H29ClFNO4/c1-5-25(15-29)14-19(28(22(25)30)23(31)32-24(2,3)4)12-16-6-8-17(9-7-16)20-13-18(26)10-11-21(20)27/h6-11,13,19,29H,5,12,14-15H2,1-4H3
InChIKeyGZOKCAXVARQEPU-UHFFFAOYSA-N
MW461.96 g/mol
LogP5.61
Rot. Bonds5

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

tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 167042252) has the molecular formula C25H29ClFNO4 and a molecular weight of 461.96 g/mol. Its IUPAC name is tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID167042252
Molecular FormulaC25H29ClFNO4
Molecular Weight461.96 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
SMILESCCC1(CO)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H29ClFNO4/c1-5-25(15-29)14-19(28(22(25)30)23(31)32-24(2,3)4)12-16-6-8-17(9-7-16)20-13-18(26)10-11-21(20)27/h6-11,13,19,29H,5,12,14-15H2,1-4H3
InChIKeyGZOKCAXVARQEPU-UHFFFAOYSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-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 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 (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 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
2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 123834349
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate (CID 167042252) is tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate is CCC1(CO)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is GZOKCAXVARQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO4/c1-5-25(15-29)14-19(28(22(25)30)23(31)32-24(2,3)4)12-16-6-8-17(9-7-16)20-13-18(26)10-11-21(20)27/h6-11,13,19,29H,5,12,14-15H2,1-4H3.
What are the key properties of tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 461.96 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 167042252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).