[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate

C21H27BrN2O4 — CID 101171954

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate (PubChem CID 101171954) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate
• PubChem CID: 101171954
• Molecular Formula: C21H27BrN2O4
• Molecular Weight: 451.36 g/mol
• Exact Mass: 450.12
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=[N+]=[N-])C(=O)COCc1ccc(Br)cc1
• InChI: InChI=1S/C21H27BrN2O4/c1-13(2)17-9-4-14(3)10-19(17)28-21(26)20(24-23)18(25)12-27-11-15-5-7-16(22)8-6-15/h5-8,13-14,17,19H,4,9-12H2,1-3H3/t14-,17+,19-/m1/s1
• InChIKey: GGEDXXNMZLGBDY-DKSSEZFCSA-N
• XLogP: 4.21
• TPSA: 89.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.36
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate (CID 101171954) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=[N+]=[N-])C(=O)COCc1ccc(Br)cc1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate?

The InChIKey is GGEDXXNMZLGBDY-DKSSEZFCSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-13(2)17-9-4-14(3)10-19(17)28-21(26)20(24-23)18(25)12-27-11-15-5-7-16(22)8-6-15/h5-8,13-14,17,19H,4,9-12H2,1-3H3/t14-,17+,19-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate has a molecular weight of 451.36 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(4-bromophenyl)methoxy]-2-diazo-3-oxobutanoate is sourced from PubChem (CID 101171954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).