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

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

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23899235) has the molecular formula C25H39BrN2O6 and a molecular weight of 543.50 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23899235
Molecular Formula	C25H39BrN2O6
Molecular Weight	543.50 g/mol
Exact Mass	542.20
IUPAC Name	ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(CCCC)C(=O)[C@H]1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3O[C@@]21CC3Br
InChI	InChI=1S/C25H39BrN2O6/c1-4-7-13-27(12-5-2)23(31)21-25-16-17(26)20(34-25)18(24(32)33-6-3)19(25)22(30)28(21)14-10-8-9-11-15-29/h5,17-21,29H,2,4,6-16H2,1,3H3/t17?,18-,19+,20-,21-,25+/m1/s1
InChIKey	MUBKHYSFRHCBPE-XSZISFNJSA-N
XLogP	2.66
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23899235) is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCCC)C(=O)[C@H]1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3O[C@@]21CC3Br.

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

The InChIKey is MUBKHYSFRHCBPE-XSZISFNJSA-N. The full InChI is InChI=1S/C25H39BrN2O6/c1-4-7-13-27(12-5-2)23(31)21-25-16-17(26)20(34-25)18(24(32)33-6-3)19(25)22(30)28(21)14-10-8-9-11-15-29/h5,17-21,29H,2,4,6-16H2,1,3H3/t17?,18-,19+,20-,21-,25+/m1/s1.

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

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 543.50 g/mol, XLogP of 2.66, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23899235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).