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

C22H36N2O6 — CID 25087025

IUPACethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3
InChIInChI=1S/C22H36N2O6/c1-3-5-12-23-19(26)18-22-11-10-15(30-22)16(21(28)29-4-2)17(22)20(27)24(18)13-8-6-7-9-14-25/h15-18,25H,3-14H2,1-2H3,(H,23,26)/t15-,16+,17-,18?,22?/m0/s1
InChIKeyVTTYBOHKIGTISI-YFXBJVGISA-N
MW424.54 g/mol
LogP1.39
Rot. Bonds12

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

ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25087025) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25087025
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Nameethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3
InChIInChI=1S/C22H36N2O6/c1-3-5-12-23-19(26)18-22-11-10-15(30-22)16(21(28)29-4-2)17(22)20(27)24(18)13-8-6-7-9-14-25/h15-18,25H,3-14H2,1-2H3,(H,23,26)/t15-,16+,17-,18?,22?/m0/s1
InChIKeyVTTYBOHKIGTISI-YFXBJVGISA-N
XLogP1.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082057
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092090
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 (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)-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)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083565
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25076839
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 (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-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090272

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of 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) is ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-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-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CCC12O3.
What is the InChIKey of ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VTTYBOHKIGTISI-YFXBJVGISA-N. The full InChI is InChI=1S/C22H36N2O6/c1-3-5-12-23-19(26)18-22-11-10-15(30-22)16(21(28)29-4-2)17(22)20(27)24(18)13-8-6-7-9-14-25/h15-18,25H,3-14H2,1-2H3,(H,23,26)/t15-,16+,17-,18?,22?/m0/s1.
What are the key properties of ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6S,7S)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-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, 12 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-(butylcarbamoyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).