3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate

C36H47BrN2O10 — CID 160719482

About 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate

3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate (PubChem CID 160719482) has the molecular formula C36H47BrN2O10 and a molecular weight of 747.68 g/mol. Its IUPAC name is 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate.

Molecular Properties

• Compound Name: 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
• PubChem CID: 160719482
• Molecular Formula: C36H47BrN2O10
• Molecular Weight: 747.68 g/mol
• Exact Mass: 746.24
• IUPAC Name: 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
• SMILES: C#CCBr.C#CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1.COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H23NO5.C15H21NO5.C3H3Br/c1-6-11-23-14-9-7-13(8-10-14)12-15(16(20)22-5)19-17(21)24-18(2,3)4;1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10;1-2-3-4/h1,7-10,15H,11-12H2,2-5H3,(H,19,21);5-8,12,17H,9H2,1-4H3,(H,16,19);1H,3H2
• InChIKey: RSXHMTBQKGSWSF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate?

The IUPAC name of 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate (CID 160719482) is 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate.

What is the SMILES notation for 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate?

The canonical SMILES for 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate is C#CCBr.C#CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OC)cc1.COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate?

The InChIKey is RSXHMTBQKGSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5.C15H21NO5.C3H3Br/c1-6-11-23-14-9-7-13(8-10-14)12-15(16(20)22-5)19-17(21)24-18(2,3)4;1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10;1-2-3-4/h1,7-10,15H,11-12H2,2-5H3,(H,19,21);5-8,12,17H,9H2,1-4H3,(H,16,19);1H,3H2.

What are the key properties of 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate?

3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate has a molecular weight of 747.68 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate is sourced from PubChem (CID 160719482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).