2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

C18H20BrF2NO5 — CID 118477918

IUPAC2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrF2NO5/c1-17(2,3)27-16(25)22-10-18(20,21)8-13(22)15(24)26-9-14(23)11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyQHCASLVOQGTYDV-ZDUSSCGKSA-N
MW448.26 g/mol
LogP3.82
Rot. Bonds4

About 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 118477918) has the molecular formula C18H20BrF2NO5 and a molecular weight of 448.26 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID118477918
Molecular FormulaC18H20BrF2NO5
Molecular Weight448.26 g/mol
Exact Mass447.05
IUPAC Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrF2NO5/c1-17(2,3)27-16(25)22-10-18(20,21)8-13(22)15(24)26-9-14(23)11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyQHCASLVOQGTYDV-ZDUSSCGKSA-N
XLogP3.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate 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 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate (CID 118477918) is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is QHCASLVOQGTYDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20BrF2NO5/c1-17(2,3)27-16(25)22-10-18(20,21)8-13(22)15(24)26-9-14(23)11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 448.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118477918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).