3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C19H22BrNO5 — CID 58209555

IUPAC3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO5/c1-19(2,3)26-18(24)21-14-8-12(14)9-15(21)17(23)25-10-16(22)11-4-6-13(20)7-5-11/h4-7,12,14-15H,8-10H2,1-3H3/t12?,14-,15+/m1/s1
InChIKeyQWMRAPHSACQITI-UCWKZMIHSA-N
MW424.29 g/mol
LogP3.57
Rot. Bonds4

About 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 58209555) has the molecular formula C19H22BrNO5 and a molecular weight of 424.29 g/mol. Its IUPAC name is 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID58209555
Molecular FormulaC19H22BrNO5
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Name3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO5/c1-19(2,3)26-18(24)21-14-8-12(14)9-15(21)17(23)25-10-16(22)11-4-6-13(20)7-5-11/h4-7,12,14-15H,8-10H2,1-3H3/t12?,14-,15+/m1/s1
InChIKeyQWMRAPHSACQITI-UCWKZMIHSA-N
XLogP3.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 66982331
3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 66982025
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
2-O-[2-[6-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2-oxoethoxy]carbonylbiphenylen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
CID 71262637
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
1-O-tert-butyl 2-O-[2-(9,9-difluoro-7-propan-2-ylfluoren-2-yl)-2-oxoethyl] 3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate;ethane
CID 144527954
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 70663968

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 58209555) is 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC2C[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is QWMRAPHSACQITI-UCWKZMIHSA-N. The full InChI is InChI=1S/C19H22BrNO5/c1-19(2,3)26-18(24)21-14-8-12(14)9-15(21)17(23)25-10-16(22)11-4-6-13(20)7-5-11/h4-7,12,14-15H,8-10H2,1-3H3/t12?,14-,15+/m1/s1.
What are the key properties of 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 424.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 58209555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).