ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780683) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23780683
Molecular Formula	C25H34N2O6
Molecular Weight	458.56 g/mol
Exact Mass	458.24
IUPAC Name	ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3
InChI	InChI=1S/C25H34N2O6/c1-4-6-14-26-21(29)20-25-13-12-24(3,33-25)19(23(31)32-5-2)18(25)22(30)27(20)17(15-28)16-10-8-7-9-11-16/h7-11,17-20,28H,4-6,12-15H2,1-3H3,(H,26,29)/t17-,18+,19+,20?,24-,25?/m1/s1
InChIKey	OXYVPJAVQHEHGM-GGWVVJJYSA-N
XLogP	1.96
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780683) is ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is OXYVPJAVQHEHGM-GGWVVJJYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-4-6-14-26-21(29)20-25-13-12-24(3,33-25)19(23(31)32-5-2)18(25)22(30)27(20)17(15-28)16-10-8-7-9-11-16/h7-11,17-20,28H,4-6,12-15H2,1-3H3,(H,26,29)/t17-,18+,19+,20?,24-,25?/m1/s1.

What are the key properties of ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).