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

C21H31BrN2O6 — CID 23785442

IUPACethyl (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
SMILESC=CCN(CCCC)C(=O)[C@@H]1N(CCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br
InChIInChI=1S/C21H31BrN2O6/c1-4-7-9-23(8-5-2)19(27)17-21-12-13(22)16(30-21)14(20(28)29-6-3)15(21)18(26)24(17)10-11-25/h5,13-17,25H,2,4,6-12H2,1,3H3/t13?,14-,15+,16-,17-,21+/m0/s1
InChIKeyKWLNKYFDLLHKCY-KBPYNLEFSA-N
MW487.39 g/mol
LogP1.10
Rot. Bonds10

About 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

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 (PubChem CID 23785442) has the molecular formula C21H31BrN2O6 and a molecular weight of 487.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23785442
Molecular FormulaC21H31BrN2O6
Molecular Weight487.39 g/mol
Exact Mass486.14
IUPAC Nameethyl (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
SMILESC=CCN(CCCC)C(=O)[C@@H]1N(CCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br
InChIInChI=1S/C21H31BrN2O6/c1-4-7-9-23(8-5-2)19(27)17-21-12-13(22)16(30-21)14(20(28)29-6-3)15(21)18(26)24(17)10-11-25/h5,13-17,25H,2,4,6-12H2,1,3H3/t13?,14-,15+,16-,17-,21+/m0/s1
InChIKeyKWLNKYFDLLHKCY-KBPYNLEFSA-N
XLogP1.10
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899235
pent-4-enyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753031
but-3-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753079
pent-4-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811131
ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756266
(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870340
ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780969
(5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841951
(5R,6R,7S)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926071
(1S,2S,5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23983525
(5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895990
ethyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CCCC)C(=O)[C@@H]1N(CCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br.
What is the InChIKey of 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?
The InChIKey is KWLNKYFDLLHKCY-KBPYNLEFSA-N. The full InChI is InChI=1S/C21H31BrN2O6/c1-4-7-9-23(8-5-2)19(27)17-21-12-13(22)16(30-21)14(20(28)29-6-3)15(21)18(26)24(17)10-11-25/h5,13-17,25H,2,4,6-12H2,1,3H3/t13?,14-,15+,16-,17-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.39 g/mol, XLogP of 1.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23785442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).