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

C21H24BrClN2O6 — CID 23785443

About ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23785443) has the molecular formula C21H24BrClN2O6 and a molecular weight of 515.79 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23785443
• Molecular Formula: C21H24BrClN2O6
• Molecular Weight: 515.79 g/mol
• Exact Mass: 514.05
• IUPAC Name: ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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)Nc2ccccc2Cl)N([C@H](C)CO)C(=O)[C@@H]13
• InChI: InChI=1S/C21H24BrClN2O6/c1-3-30-20(29)14-15-19(28)25(10(2)9-26)17(21(15)8-11(22)16(14)31-21)18(27)24-13-7-5-4-6-12(13)23/h4-7,10-11,14-17,26H,3,8-9H2,1-2H3,(H,24,27)/t10-,11?,14+,15-,16+,17+,21-/m1/s1
• InChIKey: OYMAJIAQENQHMM-LFGIWAJOSA-N
• XLogP: 1.97
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.79
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23785443) is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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)Nc2ccccc2Cl)N([C@H](C)CO)C(=O)[C@@H]13.

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

The InChIKey is OYMAJIAQENQHMM-LFGIWAJOSA-N. The full InChI is InChI=1S/C21H24BrClN2O6/c1-3-30-20(29)14-15-19(28)25(10(2)9-26)17(21(15)8-11(22)16(14)31-21)18(27)24-13-7-5-4-6-12(13)23/h4-7,10-11,14-17,26H,3,8-9H2,1-2H3,(H,24,27)/t10-,11?,14+,15-,16+,17+,21-/m1/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-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-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 515.79 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23785443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).