ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C21H31BrN2O6 — CID 23871306

IUPACethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCO)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C21H31BrN2O6/c1-2-29-20(28)14-15-19(27)24(9-6-10-25)17(21(15)11-13(22)16(14)30-21)18(26)23-12-7-4-3-5-8-12/h12-17,25H,2-11H2,1H3,(H,23,26)/t13?,14-,15+,16-,17-,21+/m1/s1
InChIKeyURGBQTLJQIUODM-KZYLREJLSA-N
MW487.39 g/mol
LogP1.13
Rot. Bonds7

About ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871306) has the molecular formula C21H31BrN2O6 and a molecular weight of 487.39 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23871306
Molecular FormulaC21H31BrN2O6
Molecular Weight487.39 g/mol
Exact Mass486.14
IUPAC Nameethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCO)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C21H31BrN2O6/c1-2-29-20(28)14-15-19(27)24(9-6-10-25)17(21(15)11-13(22)16(14)30-21)18(26)23-12-7-4-3-5-8-12/h12-17,25H,2-11H2,1H3,(H,23,26)/t13?,14-,15+,16-,17-,21+/m1/s1
InChIKeyURGBQTLJQIUODM-KZYLREJLSA-N
XLogP1.13
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978653
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
(5R,6S,7R)-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755291
ethyl (5R,6R,7S)-8-bromo-2-(butylcarbamoyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950581
ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978608
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843138
(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841978
ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950645
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982184
ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922868
ethyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780915
ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978614

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871306) is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N(CCCO)[C@@H]3C(=O)NC1CCCCC1.
What is the InChIKey of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is URGBQTLJQIUODM-KZYLREJLSA-N. The full InChI is InChI=1S/C21H31BrN2O6/c1-2-29-20(28)14-15-19(27)24(9-6-10-25)17(21(15)11-13(22)16(14)30-21)18(26)23-12-7-4-3-5-8-12/h12-17,25H,2-11H2,1H3,(H,23,26)/t13?,14-,15+,16-,17-,21+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).