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

C28H31ClN2O6 — CID 23978448

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

ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978448) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978448
• Molecular Formula: C28H31ClN2O6
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.19
• IUPAC Name: ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C28H31ClN2O6/c1-3-27-14-15-28(37-27)21(22(27)26(35)36-4-2)25(34)31(20(16-32)17-8-6-5-7-9-17)23(28)24(33)30-19-12-10-18(29)11-13-19/h5-13,20-23,32H,3-4,14-16H2,1-2H3,(H,30,33)/t20-,21+,22-,23?,27+,28?/m1/s1
• InChIKey: GUNZXFJVVKJLJH-XUSSJCQDSA-N
• XLogP: 3.73
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978448) is ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)Nc3ccc(Cl)cc3)C23CC[C@]1(CC)O3.

What is the InChIKey of ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GUNZXFJVVKJLJH-XUSSJCQDSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-3-27-14-15-28(37-27)21(22(27)26(35)36-4-2)25(34)31(20(16-32)17-8-6-5-7-9-17)23(28)24(33)30-19-12-10-18(29)11-13-19/h5-13,20-23,32H,3-4,14-16H2,1-2H3,(H,30,33)/t20-,21+,22-,23?,27+,28?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 527.02 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-[(4-chlorophenyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).