tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C18H23BrN2O4 — CID 58310150

IUPACtert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-14(21)16(23)20-11-15(22)12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,23)
InChIKeyZUVCUAVWIIYSEL-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58310150) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58310150
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Nametert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-14(21)16(23)20-11-15(22)12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,23)
InChIKeyZUVCUAVWIIYSEL-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58310150) is tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZUVCUAVWIIYSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-14(21)16(23)20-11-15(22)12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58310150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).