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

C28H38N2O6 — CID 23756307

IUPACethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)[C@@H]1N([C@H](CO)c2ccccc2)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)C(C)CCC
InChIInChI=1S/C28H38N2O6/c1-5-11-18(4)29(16-6-2)26(33)24-28-15-14-21(36-28)22(27(34)35-7-3)23(28)25(32)30(24)20(17-31)19-12-9-8-10-13-19/h6,8-10,12-13,18,20-24,31H,2,5,7,11,14-17H2,1,3-4H3/t18?,20-,21+,22-,23-,24+,28-/m1/s1
InChIKeyKUSKFEIXVZWNDP-GGRAIQJOSA-N
MW498.62 g/mol
LogP2.86
Rot. Bonds11

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

ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756307) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23756307
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Nameethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)[C@@H]1N([C@H](CO)c2ccccc2)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)C(C)CCC
InChIInChI=1S/C28H38N2O6/c1-5-11-18(4)29(16-6-2)26(33)24-28-15-14-21(36-28)22(27(34)35-7-3)23(28)25(32)30(24)20(17-31)19-12-9-8-10-13-19/h6,8-10,12-13,18,20-24,31H,2,5,7,11,14-17H2,1,3-4H3/t18?,20-,21+,22-,23-,24+,28-/m1/s1
InChIKeyKUSKFEIXVZWNDP-GGRAIQJOSA-N
XLogP2.86
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.86
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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951140
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753541
(5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-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 23840326
ethyl (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866631
ethyl (1S,2S,5R,6R,7R)-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25086233
hex-5-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838845
but-3-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075259
but-3-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087282
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811732
(1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25093018
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
prop-2-enyl (5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838952

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756307) is ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)[C@@H]1N([C@H](CO)c2ccccc2)C(=O)[C@H]2[C@H](C(=O)OCC)[C@@H]3CC[C@]12O3)C(C)CCC.
What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is KUSKFEIXVZWNDP-GGRAIQJOSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-5-11-18(4)29(16-6-2)26(33)24-28-15-14-21(36-28)22(27(34)35-7-3)23(28)25(32)30(24)20(17-31)19-12-9-8-10-13-19/h6,8-10,12-13,18,20-24,31H,2,5,7,11,14-17H2,1,3-4H3/t18?,20-,21+,22-,23-,24+,28-/m1/s1.
What are the key properties of ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 2.86, 11 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)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).