ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H29ClN2O6 — CID 23894429

About ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894429) has the molecular formula C23H29ClN2O6 and a molecular weight of 464.95 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894429
• Molecular Formula: C23H29ClN2O6
• Molecular Weight: 464.95 g/mol
• Exact Mass: 464.17
• IUPAC Name: ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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](C)CO)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C23H29ClN2O6/c1-5-31-21(30)16-15-20(29)26(13(3)11-27)18(23(15)10-9-22(16,4)32-23)19(28)25-17-12(2)7-6-8-14(17)24/h6-8,13,15-16,18,27H,5,9-11H2,1-4H3,(H,25,28)/t13-,15+,16+,18?,22-,23?/m1/s1
• InChIKey: KNEOLSHBDNVBRW-WBHZGYOLSA-N
• XLogP: 2.30
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.95
LogP ≤ 5	2.30
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-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894429) is ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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](C)CO)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(C)O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is KNEOLSHBDNVBRW-WBHZGYOLSA-N. The full InChI is InChI=1S/C23H29ClN2O6/c1-5-31-21(30)16-15-20(29)26(13(3)11-27)18(23(15)10-9-22(16,4)32-23)19(28)25-17-12(2)7-6-8-14(17)24/h6-8,13,15-16,18,27H,5,9-11H2,1-4H3,(H,25,28)/t13-,15+,16+,18?,22-,23?/m1/s1.

What are the key properties of ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 2.30, 6 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-chloro-6-methylphenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).