tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate

C28H33NO4S — CID 68752009

IUPACtert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)CCc1cc2c(s1)C=Cc1ccccc1C2=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H33NO4S/c1-5-32-25(30)13-11-21-18-23-24(34-21)12-10-19-8-6-7-9-22(19)26(23)20-14-16-29(17-15-20)27(31)33-28(2,3)4/h6-10,12,18H,5,11,13-17H2,1-4H3
InChIKeyJMJBUKRVCOFPBI-UHFFFAOYSA-N
MW479.64 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate

tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate (PubChem CID 68752009) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
PubChem CID68752009
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Nametert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate
SMILESCCOC(=O)CCc1cc2c(s1)C=Cc1ccccc1C2=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H33NO4S/c1-5-32-25(30)13-11-21-18-23-24(34-21)12-10-19-8-6-7-9-22(19)26(23)20-14-16-29(17-15-20)27(31)33-28(2,3)4/h6-10,12,18H,5,11,13-17H2,1-4H3
InChIKeyJMJBUKRVCOFPBI-UHFFFAOYSA-N
XLogP6.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate (CID 68752009) is tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate is CCOC(=O)CCc1cc2c(s1)C=Cc1ccccc1C2=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
The InChIKey is JMJBUKRVCOFPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-5-32-25(30)13-11-21-18-23-24(34-21)12-10-19-8-6-7-9-22(19)26(23)20-14-16-29(17-15-20)27(31)33-28(2,3)4/h6-10,12,18H,5,11,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate has a molecular weight of 479.64 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,8,10,12-hexaen-2-ylidene]piperidine-1-carboxylate is sourced from PubChem (CID 68752009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).