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

ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078846) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-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)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25078846
Molecular Formula	C20H32N2O6
Molecular Weight	396.48 g/mol
Exact Mass	396.23
IUPAC Name	ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-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]2CCC3(O2)C(C(=O)NC(C)(C)C)N(CCCCO)C(=O)[C@H]13
InChI	InChI=1S/C20H32N2O6/c1-5-27-18(26)13-12-8-9-20(28-12)14(13)17(25)22(10-6-7-11-23)15(20)16(24)21-19(2,3)4/h12-15,23H,5-11H2,1-4H3,(H,21,24)/t12-,13+,14-,15?,20?/m0/s1
InChIKey	ILDALJORPLBIAF-QHTIOBNJSA-N
XLogP	0.61
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	0.61
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)-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)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078846) is ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-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)-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)-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]2CCC3(O2)C(C(=O)NC(C)(C)C)N(CCCCO)C(=O)[C@H]13.

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

The InChIKey is ILDALJORPLBIAF-QHTIOBNJSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-5-27-18(26)13-12-8-9-20(28-12)14(13)17(25)22(10-6-7-11-23)15(20)16(24)21-19(2,3)4/h12-15,23H,5-11H2,1-4H3,(H,21,24)/t12-,13+,14-,15?,20?/m0/s1.

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

ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 0.61, 7 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)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25078846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).