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

C26H34N2O6 — CID 23955000

IUPACethyl (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
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1N([C@@H](CC)CO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3
InChIInChI=1S/C26H34N2O6/c1-4-14-27(15-17-10-8-7-9-11-17)24(31)22-26-13-12-19(34-26)20(25(32)33-6-3)21(26)23(30)28(22)18(5-2)16-29/h4,7-11,18-22,29H,1,5-6,12-16H2,2-3H3/t18-,19-,20+,21+,22-,26+/m0/s1
InChIKeyGRSQXUBEFFTRMN-TZTPWMJLSA-N
MW470.57 g/mol
LogP1.91
Rot. Bonds10

About 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

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 (PubChem CID 23955000) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID23955000
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Nameethyl (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
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1N([C@@H](CC)CO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3
InChIInChI=1S/C26H34N2O6/c1-4-14-27(15-17-10-8-7-9-11-17)24(31)22-26-13-12-19(34-26)20(25(32)33-6-3)21(26)23(30)28(22)18(5-2)16-29/h4,7-11,18-22,29H,1,5-6,12-16H2,2-3H3/t18-,19-,20+,21+,22-,26+/m0/s1
InChIKeyGRSQXUBEFFTRMN-TZTPWMJLSA-N
XLogP1.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23753606
ethyl (1R,2R,5S,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23955001
hex-5-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950844
ethyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894494
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (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 23983279
(1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23983058
pent-4-enyl (5R,6S,7S)-2-[benzyl(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 23810490
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780720
ethyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922554
prop-2-enyl (5R,6R,7R)-2-[benzotriazol-1-ylmethyl(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 23781312
(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(Cc1ccccc1)C(=O)[C@@H]1N([C@@H](CC)CO)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-[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?
The InChIKey is GRSQXUBEFFTRMN-TZTPWMJLSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-4-14-27(15-17-10-8-7-9-11-17)24(31)22-26-13-12-19(34-26)20(25(32)33-6-3)21(26)23(30)28(22)18(5-2)16-29/h4,7-11,18-22,29H,1,5-6,12-16H2,2-3H3/t18-,19-,20+,21+,22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.57 g/mol, XLogP of 1.91, 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,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 is sourced from PubChem (CID 23955000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).