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

C24H31ClN2O6 — CID 23922781

About ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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 23922781) has the molecular formula C24H31ClN2O6 and a molecular weight of 478.97 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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: 23922781
• Molecular Formula: C24H31ClN2O6
• Molecular Weight: 478.97 g/mol
• Exact Mass: 478.19
• IUPAC Name: ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-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](CC)CO)C(C(=O)Nc3ccccc3Cl)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C24H31ClN2O6/c1-5-14(12-28)27-19(20(29)26-16-10-8-7-9-15(16)25)24-11-13(3)23(4,33-24)18(17(24)21(27)30)22(31)32-6-2/h7-10,13-14,17-19,28H,5-6,11-12H2,1-4H3,(H,26,29)/t13?,14-,17-,18-,19?,23+,24?/m0/s1
• InChIKey: MEFGYENXNTYCMP-BRIOPDPCSA-N
• XLogP: 2.62
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.97
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922781) is ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-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](CC)CO)C(C(=O)Nc3ccccc3Cl)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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 MEFGYENXNTYCMP-BRIOPDPCSA-N. The full InChI is InChI=1S/C24H31ClN2O6/c1-5-14(12-28)27-19(20(29)26-16-10-8-7-9-15(16)25)24-11-13(3)23(4,33-24)18(17(24)21(27)30)22(31)32-6-2/h7-10,13-14,17-19,28H,5-6,11-12H2,1-4H3,(H,26,29)/t13?,14-,17-,18-,19?,23+,24?/m0/s1.

What are the key properties of ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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 478.97 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-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 23922781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).