ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

About ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (PubChem CID 86810289) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
PubChem CID	86810289
Molecular Formula	C24H29N3O6
Molecular Weight	455.51 g/mol
Exact Mass	455.21
IUPAC Name	ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
SMILES	CCOC(=O)N1CCC(N2CC34C=C[C@@H](O3)C(C(=O)Nc3ccccc3OC)[C@@H]4C2=O)CC1
InChI	InChI=1S/C24H29N3O6/c1-3-32-23(30)26-12-9-15(10-13-26)27-14-24-11-8-18(33-24)19(20(24)22(27)29)21(28)25-16-6-4-5-7-17(16)31-2/h4-8,11,15,18-20H,3,9-10,12-14H2,1-2H3,(H,25,28)/t18-,19?,20-,24?/m1/s1
InChIKey	XASBYJWMQVELDX-ALJXEXJNSA-N
XLogP	2.04
TPSA	97.41 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (CID 86810289) is ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC34C=C[C@@H](O3)C(C(=O)Nc3ccccc3OC)[C@@H]4C2=O)CC1.

What is the InChIKey of ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

The InChIKey is XASBYJWMQVELDX-ALJXEXJNSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-3-32-23(30)26-12-9-15(10-13-26)27-14-24-11-8-18(33-24)19(20(24)22(27)29)21(28)25-16-6-4-5-7-17(16)31-2/h4-8,11,15,18-20H,3,9-10,12-14H2,1-2H3,(H,25,28)/t18-,19?,20-,24?/m1/s1.

What are the key properties of ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?

ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5S,7R)-6-[(2-methoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86810289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).