ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

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

ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978433) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23978433
Molecular Formula	C22H36N2O6
Molecular Weight	424.54 g/mol
Exact Mass	424.26
IUPAC Name	ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-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)NC(C)(C)C)C23CC[C@]1(CC)O3
InChI	InChI=1S/C22H36N2O6/c1-6-21-10-11-22(30-21)14(15(21)19(28)29-7-2)18(27)24(12-8-9-13-25)16(22)17(26)23-20(3,4)5/h14-16,25H,6-13H2,1-5H3,(H,23,26)/t14-,15+,16?,21-,22?/m0/s1
InChIKey	OYLJJPOFEBGPCL-UCNWKDPISA-N
XLogP	1.39
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	1.39
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,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978433) is ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-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)NC(C)(C)C)C23CC[C@]1(CC)O3.

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

The InChIKey is OYLJJPOFEBGPCL-UCNWKDPISA-N. The full InChI is InChI=1S/C22H36N2O6/c1-6-21-10-11-22(30-21)14(15(21)19(28)29-7-2)18(27)24(12-8-9-13-25)16(22)17(26)23-20(3,4)5/h14-16,25H,6-13H2,1-5H3,(H,23,26)/t14-,15+,16?,21-,22?/m0/s1.

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

ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).