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

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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).