ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H38BrN3O6 — CID 23982846

About ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23982846) has the molecular formula C31H38BrN3O6 and a molecular weight of 628.56 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23982846
• Molecular Formula: C31H38BrN3O6
• Molecular Weight: 628.56 g/mol
• Exact Mass: 627.19
• IUPAC Name: ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)Nc2ccc(N(CC)CC)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13
• InChI: InChI=1S/C31H38BrN3O6/c1-4-34(5-2)21-14-12-20(13-15-21)33-28(37)27-31-17-23(32)26(41-31)24(30(39)40-6-3)25(31)29(38)35(27)22(18-36)16-19-10-8-7-9-11-19/h7-15,22-27,36H,4-6,16-18H2,1-3H3,(H,33,37)/t22-,23?,24+,25-,26+,27+,31-/m1/s1
• InChIKey: XWGJYJMDIBCDLH-UASRQQLOSA-N
• XLogP: 3.39
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23982846) is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)Nc2ccc(N(CC)CC)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]13.

What is the InChIKey of ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is XWGJYJMDIBCDLH-UASRQQLOSA-N. The full InChI is InChI=1S/C31H38BrN3O6/c1-4-34(5-2)21-14-12-20(13-15-21)33-28(37)27-31-17-23(32)26(41-31)24(30(39)40-6-3)25(31)29(38)35(27)22(18-36)16-19-10-8-7-9-11-19/h7-15,22-27,36H,4-6,16-18H2,1-3H3,(H,33,37)/t22-,23?,24+,25-,26+,27+,31-/m1/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 628.56 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23982846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).