ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809952) has the molecular formula C24H29BrN2O7 and a molecular weight of 537.41 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23809952
Molecular Formula	C24H29BrN2O7
Molecular Weight	537.41 g/mol
Exact Mass	536.12
IUPAC Name	ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br)c1ccc(OC)cc1
InChI	InChI=1S/C24H29BrN2O7/c1-4-10-26(14-6-8-15(32-3)9-7-14)22(30)20-24-13-16(25)19(34-24)17(23(31)33-5-2)18(24)21(29)27(20)11-12-28/h4,6-9,16-20,28H,1,5,10-13H2,2-3H3/t16?,17-,18+,19-,20?,24?/m1/s1
InChIKey	FRWGAZRSBWZIDX-LMOGFREKSA-N
XLogP	1.52
TPSA	105.61 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'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 (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809952) is ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br)c1ccc(OC)cc1.

What is the InChIKey of ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is FRWGAZRSBWZIDX-LMOGFREKSA-N. The full InChI is InChI=1S/C24H29BrN2O7/c1-4-10-26(14-6-8-15(32-3)9-7-14)22(30)20-24-13-16(25)19(34-24)17(23(31)33-5-2)18(24)21(29)27(20)11-12-28/h4,6-9,16-20,28H,1,5,10-13H2,2-3H3/t16?,17-,18+,19-,20?,24?/m1/s1.

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

ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 537.41 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).