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

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

ethyl 4-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate (PubChem CID 154808219) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 4-[(1S,5R,7S)-3-(4-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-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
PubChem CID	154808219
Molecular Formula	C23H27N3O6
Molecular Weight	441.48 g/mol
Exact Mass	441.19
IUPAC Name	ethyl 4-[(1S,5R,7S)-3-(4-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)C2[C@@H]3C=C[C@]4(CN(c5ccc(OC)cc5)C(=O)[C@H]24)O3)CC1
InChI	InChI=1S/C23H27N3O6/c1-3-31-22(29)25-12-10-24(11-13-25)20(27)18-17-8-9-23(32-17)14-26(21(28)19(18)23)15-4-6-16(30-2)7-5-15/h4-9,17-19H,3,10-14H2,1-2H3/t17-,18?,19-,23+/m0/s1
InChIKey	PUBGQMMCPHQVAW-MBEXQBAFSA-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-[(1S,5R,7S)-3-(4-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-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate (CID 154808219) is ethyl 4-[(1S,5R,7S)-3-(4-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-[(1S,5R,7S)-3-(4-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-[(1S,5R,7S)-3-(4-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)C2[C@@H]3C=C[C@]4(CN(c5ccc(OC)cc5)C(=O)[C@H]24)O3)CC1.

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

The InChIKey is PUBGQMMCPHQVAW-MBEXQBAFSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-3-31-22(29)25-12-10-24(11-13-25)20(27)18-17-8-9-23(32-17)14-26(21(28)19(18)23)15-4-6-16(30-2)7-5-15/h4-9,17-19H,3,10-14H2,1-2H3/t17-,18?,19-,23+/m0/s1.

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

ethyl 4-[(1S,5R,7S)-3-(4-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-[(1S,5R,7S)-3-(4-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 154808219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).