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

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Related Compounds

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
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CID 158186859
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CID 90396714
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CID 58499000
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 70663968
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
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CID 59166386
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 86702642
6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 169426193

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).