tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C21H29BrN2O5 — CID 66620449

IUPACtert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H29BrN2O5/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4/h9-12,16H,6-8,13H2,1-5H3,(H,23,25)
InChIKeySDHYFUWUQRCKPF-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66620449) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID66620449
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Nametert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H29BrN2O5/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4/h9-12,16H,6-8,13H2,1-5H3,(H,23,25)
InChIKeySDHYFUWUQRCKPF-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 66620449) is tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SDHYFUWUQRCKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4/h9-12,16H,6-8,13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66620449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).