methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C22H29BrN2O5 — CID 178167259

About methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 178167259) has the molecular formula C22H29BrN2O5 and a molecular weight of 481.39 g/mol. Its IUPAC name is methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 178167259
• Molecular Formula: C22H29BrN2O5
• Molecular Weight: 481.39 g/mol
• Exact Mass: 480.13
• IUPAC Name: methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H]2[C@@H](CN1C(=O)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1)C2(C)C
• InChI: InChI=1S/C22H29BrN2O5/c1-21(2,3)30-20(28)24-16(12-7-9-13(23)10-8-12)18(26)25-11-14-15(22(14,4)5)17(25)19(27)29-6/h7-10,14-17H,11H2,1-6H3,(H,24,28)/t14-,15+,16?,17+/m1/s1
• InChIKey: VJXVEAPFJVEGAA-GLDWBXLXSA-N
• XLogP: 3.67
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.39
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 178167259) is methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@@H](CN1C(=O)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1)C2(C)C.

What is the InChIKey of methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is VJXVEAPFJVEGAA-GLDWBXLXSA-N. The full InChI is InChI=1S/C22H29BrN2O5/c1-21(2,3)30-20(28)24-16(12-7-9-13(23)10-8-12)18(26)25-11-14-15(22(14,4)5)17(25)19(27)29-6/h7-10,14-17H,11H2,1-6H3,(H,24,28)/t14-,15+,16?,17+/m1/s1.

What are the key properties of methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?

methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,5R)-3-[2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 178167259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).