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

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

ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751868) has the molecular formula C26H26BrClN2O6 and a molecular weight of 577.86 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23751868
Molecular Formula	C26H26BrClN2O6
Molecular Weight	577.86 g/mol
Exact Mass	576.07
IUPAC Name	ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccccc3Cl)C23CC(Br)[C@@H]1O3
InChI	InChI=1S/C26H26BrClN2O6/c1-2-35-25(34)19-20-24(33)30(18(13-31)14-8-4-3-5-9-14)22(26(20)12-15(27)21(19)36-26)23(32)29-17-11-7-6-10-16(17)28/h3-11,15,18-22,31H,2,12-13H2,1H3,(H,29,32)/t15?,18-,19+,20+,21+,22?,26?/m1/s1
InChIKey	RJRXDXUUUTTZMU-BHIBPTCGSA-N
XLogP	3.32
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.86
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751868) is ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccccc3Cl)C23CC(Br)[C@@H]1O3.

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

The InChIKey is RJRXDXUUUTTZMU-BHIBPTCGSA-N. The full InChI is InChI=1S/C26H26BrClN2O6/c1-2-35-25(34)19-20-24(33)30(18(13-31)14-8-4-3-5-9-14)22(26(20)12-15(27)21(19)36-26)23(32)29-17-11-7-6-10-16(17)28/h3-11,15,18-22,31H,2,12-13H2,1H3,(H,29,32)/t15?,18-,19+,20+,21+,22?,26?/m1/s1.

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

ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 577.86 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7R)-8-bromo-2-[(2-chlorophenyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).