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

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

ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780915) has the molecular formula C22H26BrClN2O6 and a molecular weight of 529.82 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23780915
Molecular Formula	C22H26BrClN2O6
Molecular Weight	529.82 g/mol
Exact Mass	528.07
IUPAC Name	ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2c(C)cccc2Cl)N(CCCO)C(=O)[C@H]13
InChI	InChI=1S/C22H26BrClN2O6/c1-3-31-21(30)14-15-20(29)26(8-5-9-27)18(22(15)10-12(23)17(14)32-22)19(28)25-16-11(2)6-4-7-13(16)24/h4,6-7,12,14-15,17-18,27H,3,5,8-10H2,1-2H3,(H,25,28)/t12?,14-,15+,17-,18?,22?/m1/s1
InChIKey	AOBIMEGLIVYGGS-UOZHBJHSSA-N
XLogP	2.28
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.82
LogP ≤ 5	2.28
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,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780915) is ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-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-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2c(C)cccc2Cl)N(CCCO)C(=O)[C@H]13.

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

The InChIKey is AOBIMEGLIVYGGS-UOZHBJHSSA-N. The full InChI is InChI=1S/C22H26BrClN2O6/c1-3-31-21(30)14-15-20(29)26(8-5-9-27)18(22(15)10-12(23)17(14)32-22)19(28)25-16-11(2)6-4-7-13(16)24/h4,6-7,12,14-15,17-18,27H,3,5,8-10H2,1-2H3,(H,25,28)/t12?,14-,15+,17-,18?,22?/m1/s1.

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

ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 529.82 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).