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

C18H27BrN2O6 — CID 23950581

IUPACethyl (5R,6R,7S)-8-bromo-2-(butylcarbamoyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br
InChIInChI=1S/C18H27BrN2O6/c1-3-5-6-20-15(23)14-18-9-10(19)13(27-18)11(17(25)26-4-2)12(18)16(24)21(14)7-8-22/h10-14,22H,3-9H2,1-2H3,(H,20,23)/t10?,11-,12+,13-,14?,18?/m1/s1
InChIKeySNXUYLOSUHCRRP-ZVSXXVAUSA-N
MW447.33 g/mol
LogP0.21
Rot. Bonds8

About 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

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 (PubChem CID 23950581) has the molecular formula C18H27BrN2O6 and a molecular weight of 447.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (5R,6R,7S)-8-bromo-2-(butylcarbamoyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23950581
Molecular FormulaC18H27BrN2O6
Molecular Weight447.33 g/mol
Exact Mass446.11
IUPAC Nameethyl (5R,6R,7S)-8-bromo-2-(butylcarbamoyl)-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br
InChIInChI=1S/C18H27BrN2O6/c1-3-5-6-20-15(23)14-18-9-10(19)13(27-18)11(17(25)26-4-2)12(18)16(24)21(14)7-8-22/h10-14,22H,3-9H2,1-2H3,(H,20,23)/t10?,11-,12+,13-,14?,18?/m1/s1
InChIKeySNXUYLOSUHCRRP-ZVSXXVAUSA-N
XLogP0.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809953
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 (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,7R)-2-(benzylcarbamoyl)-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950645
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
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,6S,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922855
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785442
ethyl (1S,2S,5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23927287
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
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
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br.
What is the InChIKey of 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?
The InChIKey is SNXUYLOSUHCRRP-ZVSXXVAUSA-N. The full InChI is InChI=1S/C18H27BrN2O6/c1-3-5-6-20-15(23)14-18-9-10(19)13(27-18)11(17(25)26-4-2)12(18)16(24)21(14)7-8-22/h10-14,22H,3-9H2,1-2H3,(H,20,23)/t10?,11-,12+,13-,14?,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.33 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23950581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).