ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate

About ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate

ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate (PubChem CID 124577560) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
PubChem CID	124577560
Molecular Formula	C23H27N3O6
Molecular Weight	441.48 g/mol
Exact Mass	441.19
IUPAC Name	ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
SMILES	CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(OC)c4)C[C@@]34C=C[C@H]2O4)CC1
InChI	InChI=1S/C23H27N3O6/c1-3-31-22(29)25-11-9-24(10-12-25)20(27)18-17-7-8-23(32-17)14-26(21(28)19(18)23)15-5-4-6-16(13-15)30-2/h4-8,13,17-19H,3,9-12,14H2,1-2H3/t17-,18-,19+,23+/m1/s1
InChIKey	CYBWPEYKLISFFX-GBPOLFSSSA-N
XLogP	1.28
TPSA	88.62 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
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-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate (CID 124577560) is ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(OC)c4)C[C@@]34C=C[C@H]2O4)CC1.

What is the InChIKey of ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

The InChIKey is CYBWPEYKLISFFX-GBPOLFSSSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-3-31-22(29)25-11-9-24(10-12-25)20(27)18-17-7-8-23(32-17)14-26(21(28)19(18)23)15-5-4-6-16(13-15)30-2/h4-8,13,17-19H,3,9-12,14H2,1-2H3/t17-,18-,19+,23+/m1/s1.

What are the key properties of ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,5R,6S,7R)-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 124577560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).