ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate

C24H31NO4 — CID 162415173

IUPACethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate
SMILESCCCCC12C(OCc3ccccc3)CC3/C(=C\C(=O)OCC)C(=O)C1CCN32
InChIInChI=1S/C24H31NO4/c1-3-5-12-24-19-11-13-25(24)20(18(23(19)27)14-22(26)28-4-2)15-21(24)29-16-17-9-7-6-8-10-17/h6-10,14,19-21H,3-5,11-13,15-16H2,1-2H3/b18-14+
InChIKeyHESAFRWVSFQLCK-NBVRZTHBSA-N
MW397.52 g/mol
LogP3.67
Rot. Bonds8

About ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate

ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate (PubChem CID 162415173) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate
PubChem CID162415173
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate
SMILESCCCCC12C(OCc3ccccc3)CC3/C(=C\C(=O)OCC)C(=O)C1CCN32
InChIInChI=1S/C24H31NO4/c1-3-5-12-24-19-11-13-25(24)20(18(23(19)27)14-22(26)28-4-2)15-21(24)29-16-17-9-7-6-8-10-17/h6-10,14,19-21H,3-5,11-13,15-16H2,1-2H3/b18-14+
InChIKeyHESAFRWVSFQLCK-NBVRZTHBSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate (CID 162415173) is ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate is CCCCC12C(OCc3ccccc3)CC3/C(=C\C(=O)OCC)C(=O)C1CCN32.
What is the InChIKey of ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate?
The InChIKey is HESAFRWVSFQLCK-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-5-12-24-19-11-13-25(24)20(18(23(19)27)14-22(26)28-4-2)15-21(24)29-16-17-9-7-6-8-10-17/h6-10,14,19-21H,3-5,11-13,15-16H2,1-2H3/b18-14+.
What are the key properties of ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate?
ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate has a molecular weight of 397.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(8-butyl-3-oxo-9-phenylmethoxy-7-azatricyclo[5.3.0.04,8]decan-2-ylidene)acetate is sourced from PubChem (CID 162415173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).