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

C19H22BrF2NO6 — CID 59611417

IUPAC2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrF2NO6/c1-19(2,3)29-18(26)23-9-13(28-17(21)22)8-14(23)16(25)27-10-15(24)11-4-6-12(20)7-5-11/h4-7,13-14,17H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyAUWIVRKHUKIITC-KBPBESRZSA-N
MW478.29 g/mol
LogP3.79
Rot. Bonds6

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

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 59611417) has the molecular formula C19H22BrF2NO6 and a molecular weight of 478.29 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID59611417
Molecular FormulaC19H22BrF2NO6
Molecular Weight478.29 g/mol
Exact Mass477.06
IUPAC Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)F)C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrF2NO6/c1-19(2,3)29-18(26)23-9-13(28-17(21)22)8-14(23)16(25)27-10-15(24)11-4-6-12(20)7-5-11/h4-7,13-14,17H,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyAUWIVRKHUKIITC-KBPBESRZSA-N
XLogP3.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 53.79
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,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate (CID 59611417) is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](OC(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,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is AUWIVRKHUKIITC-KBPBESRZSA-N. The full InChI is InChI=1S/C19H22BrF2NO6/c1-19(2,3)29-18(26)23-9-13(28-17(21)22)8-14(23)16(25)27-10-15(24)11-4-6-12(20)7-5-11/h4-7,13-14,17H,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 478.29 g/mol, XLogP of 3.79, 6 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,4S)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59611417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).