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

C20H24BrF2NO6 — CID 59610568

IUPAC2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrF2NO6/c1-20(2,3)30-19(27)24-9-12(10-29-18(22)23)8-15(24)17(26)28-11-16(25)13-4-6-14(21)7-5-13/h4-7,12,15,18H,8-11H2,1-3H3/t12?,15-/m0/s1
InChIKeyMCGOIXKEHDNAIR-CVRLYYSRSA-N
MW492.31 g/mol
LogP4.04
Rot. Bonds7

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

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 59610568) has the molecular formula C20H24BrF2NO6 and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID59610568
Molecular FormulaC20H24BrF2NO6
Molecular Weight492.31 g/mol
Exact Mass491.08
IUPAC Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(COC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H24BrF2NO6/c1-20(2,3)30-19(27)24-9-12(10-29-18(22)23)8-15(24)17(26)28-11-16(25)13-4-6-14(21)7-5-13/h4-7,12,15,18H,8-11H2,1-3H3/t12?,15-/m0/s1
InChIKeyMCGOIXKEHDNAIR-CVRLYYSRSA-N
XLogP4.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 59610568) is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(COC(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-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is MCGOIXKEHDNAIR-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H24BrF2NO6/c1-20(2,3)30-19(27)24-9-12(10-29-18(22)23)8-15(24)17(26)28-11-16(25)13-4-6-14(21)7-5-13/h4-7,12,15,18H,8-11H2,1-3H3/t12?,15-/m0/s1.
What are the key properties of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 492.31 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(difluoromethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59610568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).