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

C25H34N2O7 — CID 23950423

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

ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950423) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23950423
• Molecular Formula: C25H34N2O7
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.24
• IUPAC Name: ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-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(CC)CO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C25H34N2O7/c1-5-16(14-28)27-20(21(29)26-15-8-10-17(32-4)11-9-15)25-13-12-24(6-2,34-25)19(18(25)22(27)30)23(31)33-7-3/h8-11,16,18-20,28H,5-7,12-14H2,1-4H3,(H,26,29)/t16?,18-,19+,20?,24-,25?/m0/s1
• InChIKey: VIIPAMDTJVPJJO-NWGIEFMXSA-N
• XLogP: 2.12
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950423) is ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-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(CC)CO)C(C(=O)Nc3ccc(OC)cc3)C23CC[C@]1(CC)O3.

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

The InChIKey is VIIPAMDTJVPJJO-NWGIEFMXSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-5-16(14-28)27-20(21(29)26-15-8-10-17(32-4)11-9-15)25-13-12-24(6-2,34-25)19(18(25)22(27)30)23(31)33-7-3/h8-11,16,18-20,28H,5-7,12-14H2,1-4H3,(H,26,29)/t16?,18-,19+,20?,24-,25?/m0/s1.

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

ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).