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Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C21H34N2O6 — CID 25084410

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)[C@@H]1N([C@@H](CO)C(C)C)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3
InChIInChI=1S/C21H34N2O6/c1-5-7-10-22-18(25)17-21-9-8-14(29-21)15(20(27)28-6-2)16(21)19(26)23(17)13(11-24)12(3)4/h12-17,24H,5-11H2,1-4H3,(H,22,25)/t13-,14-,15+,16+,17-,21+/m0/s1
InChIKeyGASXGNBPFVXRET-VJJHWLLZSA-N
MW410.51 g/mol
LogP0.86
Rot. Bonds9

About Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25084410) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound NameEthyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25084410
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Nameethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)[C@@H]1N([C@@H](CO)C(C)C)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3
InChIInChI=1S/C21H34N2O6/c1-5-7-10-22-18(25)17-21-9-8-14(29-21)15(20(27)28-6-2)16(21)19(26)23(17)13(11-24)12(3)4/h12-17,24H,5-11H2,1-4H3,(H,22,25)/t13-,14-,15+,16+,17-,21+/m0/s1
InChIKeyGASXGNBPFVXRET-VJJHWLLZSA-N
XLogP0.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 50.86
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)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25084410) is ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCNC(=O)[C@@H]1N([C@@H](CO)C(C)C)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3.
What is the InChIKey of Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is GASXGNBPFVXRET-VJJHWLLZSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-5-7-10-22-18(25)17-21-9-8-14(29-21)15(20(27)28-6-2)16(21)19(26)23(17)13(11-24)12(3)4/h12-17,24H,5-11H2,1-4H3,(H,22,25)/t13-,14-,15+,16+,17-,21+/m0/s1.
What are the key properties of Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
Ethyl (1R,2R,5S,6S,7S)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 0.86, 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)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25084410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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