ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H35ClN2O6 — CID 23950631

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

ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950631) has the molecular formula C27H35ClN2O6 and a molecular weight of 519.04 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950631
• Molecular Formula: C27H35ClN2O6
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.22
• IUPAC Name: ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H35ClN2O6/c1-6-13-29(19-11-9-17(28)10-12-19)24(33)22-27-14-16(4)26(5,36-27)21(25(34)35-8-3)20(27)23(32)30(22)18(7-2)15-31/h6,9-12,16,18,20-22,31H,1,7-8,13-15H2,2-5H3/t16?,18?,20-,21+,22?,26-,27?/m0/s1
• InChIKey: XCBHPHXIYIYPBG-CMWNPPPNSA-N
• XLogP: 3.20
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	3.20
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-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950631) is ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@]3(C)OC12CC3C)c1ccc(Cl)cc1.

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

The InChIKey is XCBHPHXIYIYPBG-CMWNPPPNSA-N. The full InChI is InChI=1S/C27H35ClN2O6/c1-6-13-29(19-11-9-17(28)10-12-19)24(33)22-27-14-16(4)26(5,36-27)21(25(34)35-8-3)20(27)23(32)30(22)18(7-2)15-31/h6,9-12,16,18,20-22,31H,1,7-8,13-15H2,2-5H3/t16?,18?,20-,21+,22?,26-,27?/m0/s1.

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

ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 3.20, 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-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).