ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H42N2O6 — CID 25090272

IUPACethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCO)C(=O)[C@@H]13
InChIInChI=1S/C25H42N2O6/c1-7-32-22(31)17-16-11-12-25(33-16)18(17)21(30)27(13-9-8-10-14-28)19(25)20(29)26-24(5,6)15-23(2,3)4/h16-19,28H,7-15H2,1-6H3,(H,26,29)/t16-,17+,18+,19-,25+/m0/s1
InChIKeyVGDYINHOGSCVHA-DEIANPFSSA-N
MW466.62 g/mol
LogP2.42
Rot. Bonds10

About ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25090272) has the molecular formula C25H42N2O6 and a molecular weight of 466.62 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25090272
Molecular FormulaC25H42N2O6
Molecular Weight466.62 g/mol
Exact Mass466.30
IUPAC Nameethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCO)C(=O)[C@@H]13
InChIInChI=1S/C25H42N2O6/c1-7-32-22(31)17-16-11-12-25(33-16)18(17)21(30)27(13-9-8-10-14-28)19(25)20(29)26-24(5,6)15-23(2,3)4/h16-19,28H,7-15H2,1-6H3,(H,26,29)/t16-,17+,18+,19-,25+/m0/s1
InChIKeyVGDYINHOGSCVHA-DEIANPFSSA-N
XLogP2.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091204
ethyl (1R,2R,5S,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083565
ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087025
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25079635
ethyl (1R,2R,5S,6S,7S)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090275
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080752
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078553
ethyl (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091305
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25084411
ethyl (5R,6R,7R)-2-(butylcarbamoyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082057
ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078842

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25090272) is ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCO)C(=O)[C@@H]13.
What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VGDYINHOGSCVHA-DEIANPFSSA-N. The full InChI is InChI=1S/C25H42N2O6/c1-7-32-22(31)17-16-11-12-25(33-16)18(17)21(30)27(13-9-8-10-14-28)19(25)20(29)26-24(5,6)15-23(2,3)4/h16-19,28H,7-15H2,1-6H3,(H,26,29)/t16-,17+,18+,19-,25+/m0/s1.
What are the key properties of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25090272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).