ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866627) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23866627
Molecular Formula	C25H34N2O6
Molecular Weight	458.56 g/mol
Exact Mass	458.24
IUPAC Name	ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)O3
InChI	InChI=1S/C25H34N2O6/c1-5-32-23(31)19-18-22(30)27(12-6-7-13-28)20(25(18)11-10-24(19,4)33-25)21(29)26-17-14-15(2)8-9-16(17)3/h8-9,14,18-20,28H,5-7,10-13H2,1-4H3,(H,26,29)/t18-,19-,20?,24+,25?/m0/s1
InChIKey	JFGUETNFZLBKEG-AQSYCGSKSA-N
XLogP	2.34
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	2.34
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-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866627) is ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)O3.

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

The InChIKey is JFGUETNFZLBKEG-AQSYCGSKSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-5-32-23(31)19-18-22(30)27(12-6-7-13-28)20(25(18)11-10-24(19,4)33-25)21(29)26-17-14-15(2)8-9-16(17)3/h8-9,14,18-20,28H,5-7,10-13H2,1-4H3,(H,26,29)/t18-,19-,20?,24+,25?/m0/s1.

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

ethyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-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 2.34, 8 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-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).