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

C20H32N2O6 — CID 25079635

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NC(C)C)N(CCCCCO)C(=O)[C@@H]13
InChIInChI=1S/C20H32N2O6/c1-4-27-19(26)14-13-8-9-20(28-13)15(14)18(25)22(10-6-5-7-11-23)16(20)17(24)21-12(2)3/h12-16,23H,4-11H2,1-3H3,(H,21,24)/t13-,14+,15+,16-,20+/m0/s1
InChIKeyYCYWVKRERSKTSZ-BBNZOYGDSA-N
MW396.48 g/mol
LogP0.61
Rot. Bonds9

About 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

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 (PubChem CID 25079635) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID25079635
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NC(C)C)N(CCCCCO)C(=O)[C@@H]13
InChIInChI=1S/C20H32N2O6/c1-4-27-19(26)14-13-8-9-20(28-13)15(14)18(25)22(10-6-5-7-11-23)16(20)17(24)21-12(2)3/h12-16,23H,4-11H2,1-3H3,(H,21,24)/t13-,14+,15+,16-,20+/m0/s1
InChIKeyYCYWVKRERSKTSZ-BBNZOYGDSA-N
XLogP0.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.61
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-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

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 (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 (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)-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,6S,7S)-2-(tert-butylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078846
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
(5R,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091185
ethyl (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092977
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
ethyl (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25079631
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NC(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-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is YCYWVKRERSKTSZ-BBNZOYGDSA-N. The full InChI is InChI=1S/C20H32N2O6/c1-4-27-19(26)14-13-8-9-20(28-13)15(14)18(25)22(10-6-5-7-11-23)16(20)17(24)21-12(2)3/h12-16,23H,4-11H2,1-3H3,(H,21,24)/t13-,14+,15+,16-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.48 g/mol, XLogP of 0.61, 9 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-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25079635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).