tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite

About tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite

tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite (PubChem CID 170065245) has the molecular formula C16H24N3O6P and a molecular weight of 385.36 g/mol. Its IUPAC name is tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite.

Molecular Properties

Compound Name	tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite
PubChem CID	170065245
Molecular Formula	C16H24N3O6P
Molecular Weight	385.36 g/mol
Exact Mass	385.14
IUPAC Name	tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite
SMILES	CCOP(Oc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O)OC(C)(C)C
InChI	InChI=1S/C16H24N3O6P/c1-5-23-26(25-16(2,3)4)24-14-11(20)6-7-19-13(14)15(21)18-8-9-22-10-12(18)17-19/h6-7,12,17H,5,8-10H2,1-4H3/t12-,26?/m0/s1
InChIKey	PVLDQNKMWVNDGA-ZPVYTRKOSA-N
XLogP	1.66
TPSA	91.26 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.36
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite?

The IUPAC name of tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite (CID 170065245) is tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite.

What is the SMILES notation for tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite?

The canonical SMILES for tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite is CCOP(Oc1c2n(ccc1=O)N[C@@H]1COCCN1C2=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite?

The InChIKey is PVLDQNKMWVNDGA-ZPVYTRKOSA-N. The full InChI is InChI=1S/C16H24N3O6P/c1-5-23-26(25-16(2,3)4)24-14-11(20)6-7-19-13(14)15(21)18-8-9-22-10-12(18)17-19/h6-7,12,17H,5,8-10H2,1-4H3/t12-,26?/m0/s1.

What are the key properties of tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite?

tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite has a molecular weight of 385.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(3R)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] ethyl phosphite is sourced from PubChem (CID 170065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).