tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate

C16H19BrClNO3 — CID 118261018

IUPACtert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H19BrClNO3/c1-16(2,3)22-15(21)19-12(6-7-14(19)20)8-10-4-5-11(17)9-13(10)18/h4-5,9,12H,6-8H2,1-3H3
InChIKeyMYGSRVFMZMUCRO-UHFFFAOYSA-N
MW388.69 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 118261018) has the molecular formula C16H19BrClNO3 and a molecular weight of 388.69 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID118261018
Molecular FormulaC16H19BrClNO3
Molecular Weight388.69 g/mol
Exact Mass387.02
IUPAC Nametert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C16H19BrClNO3/c1-16(2,3)22-15(21)19-12(6-7-14(19)20)8-10-4-5-11(17)9-13(10)18/h4-5,9,12H,6-8H2,1-3H3
InChIKeyMYGSRVFMZMUCRO-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-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 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (5S)-2-oxo-5-[(2,3,6-trimethoxyphenanthren-9-yl)methyl]pyrrolidine-1-carboxylate
CID 134841951
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one
CID 77392127
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
CID 172551955
tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate (CID 118261018) is tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC1Cc1ccc(Br)cc1Cl.
What is the InChIKey of tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is MYGSRVFMZMUCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO3/c1-16(2,3)22-15(21)19-12(6-7-14(19)20)8-10-4-5-11(17)9-13(10)18/h4-5,9,12H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 388.69 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 118261018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).