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

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

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814491) has the molecular formula C25H33BrN2O6 and a molecular weight of 537.45 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23814491
Molecular Formula	C25H33BrN2O6
Molecular Weight	537.45 g/mol
Exact Mass	536.15
IUPAC Name	ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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)Nc2cc(C)ccc2C)N(CCCCCO)C(=O)[C@@H]13
InChI	InChI=1S/C25H33BrN2O6/c1-4-33-24(32)18-19-23(31)28(10-6-5-7-11-29)21(25(19)13-16(26)20(18)34-25)22(30)27-17-12-14(2)8-9-15(17)3/h8-9,12,16,18-21,29H,4-7,10-11,13H2,1-3H3,(H,27,30)/t16?,18-,19+,20-,21-,25+/m0/s1
InChIKey	YQUNWIKXSHQBNW-VYKIRGSPSA-N
XLogP	2.72
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	2.72
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-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814491) is ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-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)Nc2cc(C)ccc2C)N(CCCCCO)C(=O)[C@@H]13.

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

The InChIKey is YQUNWIKXSHQBNW-VYKIRGSPSA-N. The full InChI is InChI=1S/C25H33BrN2O6/c1-4-33-24(32)18-19-23(31)28(10-6-5-7-11-29)21(25(19)13-16(26)20(18)34-25)22(30)27-17-12-14(2)8-9-15(17)3/h8-9,12,16,18-21,29H,4-7,10-11,13H2,1-3H3,(H,27,30)/t16?,18-,19+,20-,21-,25+/m0/s1.

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

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 537.45 g/mol, XLogP of 2.72, 9 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-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).