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

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

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843138) has the molecular formula C24H31BrN2O6 and a molecular weight of 523.42 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23843138
Molecular Formula	C24H31BrN2O6
Molecular Weight	523.42 g/mol
Exact Mass	522.14
IUPAC Name	ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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)Nc2c(C)cccc2C)N(CCCCO)C(=O)[C@@H]13
InChI	InChI=1S/C24H31BrN2O6/c1-4-32-23(31)16-17-22(30)27(10-5-6-11-28)20(24(17)12-15(25)19(16)33-24)21(29)26-18-13(2)8-7-9-14(18)3/h7-9,15-17,19-20,28H,4-6,10-12H2,1-3H3,(H,26,29)/t15?,16-,17+,19-,20-,24+/m0/s1
InChIKey	XZHAWZUFKCMXLM-JDLSWNPPSA-N
XLogP	2.33
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843138) is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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)Nc2c(C)cccc2C)N(CCCCO)C(=O)[C@@H]13.

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

The InChIKey is XZHAWZUFKCMXLM-JDLSWNPPSA-N. The full InChI is InChI=1S/C24H31BrN2O6/c1-4-32-23(31)16-17-22(30)27(10-5-6-11-28)20(24(17)12-15(25)19(16)33-24)21(29)26-18-13(2)8-7-9-14(18)3/h7-9,15-17,19-20,28H,4-6,10-12H2,1-3H3,(H,26,29)/t15?,16-,17+,19-,20-,24+/m0/s1.

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

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 523.42 g/mol, XLogP of 2.33, 8 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-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23843138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).