ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H36N2O6 — CID 23838603

About ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838603) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838603
• Molecular Formula: C27H36N2O6
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.26
• IUPAC Name: ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C27H36N2O6/c1-6-13-28(15-19-11-9-8-10-12-19)24(32)22-27-14-17(3)26(5,35-27)21(25(33)34-7-2)20(27)23(31)29(22)18(4)16-30/h6,8-12,17-18,20-22,30H,1,7,13-16H2,2-5H3/t17?,18-,20+,21-,22?,26+,27?/m1/s1
• InChIKey: UHKBRWKOMZMZGD-FCMDHCQFSA-N
• XLogP: 2.16
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838603) is ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(Cc1ccccc1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C.

What is the InChIKey of ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is UHKBRWKOMZMZGD-FCMDHCQFSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-6-13-28(15-19-11-9-8-10-12-19)24(32)22-27-14-17(3)26(5,35-27)21(25(33)34-7-2)20(27)23(31)29(22)18(4)16-30/h6,8-12,17-18,20-22,30H,1,7,13-16H2,2-5H3/t17?,18-,20+,21-,22?,26+,27?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 484.59 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).