tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

About tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341325) has the molecular formula C18H25F2N3O3 and a molecular weight of 369.41 g/mol. Its IUPAC name is tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Name	tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID	155341325
Molecular Formula	C18H25F2N3O3
Molecular Weight	369.41 g/mol
Exact Mass	369.19
IUPAC Name	tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILES	C=CC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3
InChI	InChI=1S/C18H25F2N3O3/c1-5-17(25)7-8-18(19,20)14-12-10-22(15(24)26-16(2,3)4)9-6-13(12)21-23(14)11-17/h5,25H,1,6-11H2,2-4H3
InChIKey	OMALUYROKCKMHP-UHFFFAOYSA-N
XLogP	2.98
TPSA	67.59 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.41
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The IUPAC name of tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341325) is tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

What is the SMILES notation for tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The canonical SMILES for tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is C=CC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3.

What is the InChIKey of tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The InChIKey is OMALUYROKCKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O3/c1-5-17(25)7-8-18(19,20)14-12-10-22(15(24)26-16(2,3)4)9-6-13(12)21-23(14)11-17/h5,25H,1,6-11H2,2-4H3.

What are the key properties of tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).