ethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H30N2O6 — CID 23982895

IUPACethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(Cc1ccccc1)C(=O)[C@H]1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3
InChIInChI=1S/C24H30N2O6/c1-3-12-25(15-16-8-6-5-7-9-16)22(29)20-24-11-10-17(32-24)18(23(30)31-4-2)19(24)21(28)26(20)13-14-27/h3,5-9,17-20,27H,1,4,10-15H2,2H3/t17-,18+,19+,20-,24+/m1/s1
InChIKeyMFNUDWJJMREFNJ-AYNNDYFXSA-N
MW442.51 g/mol
LogP1.13
Rot. Bonds9

About ethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23982895) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-2-[benzyl(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 (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23982895
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nameethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(Cc1ccccc1)C(=O)[C@H]1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3
InChIInChI=1S/C24H30N2O6/c1-3-12-25(15-16-8-6-5-7-9-16)22(29)20-24-11-10-17(32-24)18(23(30)31-4-2)19(24)21(28)26(20)13-14-27/h3,5-9,17-20,27H,1,4,10-15H2,2H3/t17-,18+,19+,20-,24+/m1/s1
InChIKeyMFNUDWJJMREFNJ-AYNNDYFXSA-N
XLogP1.13
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5R,6R,7R)-2-[benzyl(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

prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781434
ethyl (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23955000
(5R,6R,7R)-6-N-benzyl-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783027
[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785581
ethyl (5R,6R,7R)-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 25087949
ethyl (5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780695
(5R,6S,7S)-6-N-benzyl-2-N-tert-butyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924353
ethyl (5R,6R,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089669
(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840198
(5R,6S,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753440
ethyl (1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091307
ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091836

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6R,7R)-2-[benzyl(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 (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23982895) is ethyl (1S,2S,5R,6R,7R)-2-[benzyl(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 (1S,2S,5R,6R,7R)-2-[benzyl(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 (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(Cc1ccccc1)C(=O)[C@H]1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3.
What is the InChIKey of ethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is MFNUDWJJMREFNJ-AYNNDYFXSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-3-12-25(15-16-8-6-5-7-9-16)22(29)20-24-11-10-17(32-24)18(23(30)31-4-2)19(24)21(28)26(20)13-14-27/h3,5-9,17-20,27H,1,4,10-15H2,2H3/t17-,18+,19+,20-,24+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1S,2S,5R,6R,7R)-2-[benzyl(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 442.51 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6R,7R)-2-[benzyl(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 23982895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).