ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H40N2O6 — CID 23809688

About ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809688) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-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-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23809688
• Molecular Formula: C25H40N2O6
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.29
• IUPAC Name: ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(CCCC)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3
• InChI: InChI=1S/C25H40N2O6/c1-7-10-14-26(13-8-2)22(30)20-25-12-11-24(6,33-25)19(23(31)32-9-3)18(25)21(29)27(20)17(15-28)16(4)5/h8,16-20,28H,2,7,9-15H2,1,3-6H3/t17-,18-,19-,20?,24+,25?/m0/s1
• InChIKey: IUYTVCSMPVUQOC-RREBSNCNSA-N
• XLogP: 2.15
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	2.15
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,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-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-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809688) is ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-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-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-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-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCCC)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3.

What is the InChIKey of ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is IUYTVCSMPVUQOC-RREBSNCNSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-7-10-14-26(13-8-2)22(30)20-25-12-11-24(6,33-25)19(23(31)32-9-3)18(25)21(29)27(20)17(15-28)16(4)5/h8,16-20,28H,2,7,9-15H2,1,3-6H3/t17-,18-,19-,20?,24+,25?/m0/s1.

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

ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).