tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate

C29H30F3NO5S — CID 131740125

IUPACtert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C29H30F3NO5S/c1-29(2,3)38-28(34)27-8-5-13-39(35,36)33(27)17-19-6-4-7-20(14-19)18-37-22-11-9-21(10-12-22)23-15-25(31)26(32)16-24(23)30/h4,6-7,9-12,14-16,27H,5,8,13,17-18H2,1-3H3
InChIKeyDGVFZBPTMIZLOR-UHFFFAOYSA-N
MW561.62 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate

tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate (PubChem CID 131740125) has the molecular formula C29H30F3NO5S and a molecular weight of 561.62 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate
PubChem CID131740125
Molecular FormulaC29H30F3NO5S
Molecular Weight561.62 g/mol
Exact Mass561.18
IUPAC Nametert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C29H30F3NO5S/c1-29(2,3)38-28(34)27-8-5-13-39(35,36)33(27)17-19-6-4-7-20(14-19)18-37-22-11-9-21(10-12-22)23-15-25(31)26(32)16-24(23)30/h4,6-7,9-12,14-16,27H,5,8,13,17-18H2,1-3H3
InChIKeyDGVFZBPTMIZLOR-UHFFFAOYSA-N
XLogP5.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate (CID 131740125) is tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate is CC(C)(C)OC(=O)C1CCCS(=O)(=O)N1Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1.
What is the InChIKey of tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate?
The InChIKey is DGVFZBPTMIZLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO5S/c1-29(2,3)38-28(34)27-8-5-13-39(35,36)33(27)17-19-6-4-7-20(14-19)18-37-22-11-9-21(10-12-22)23-15-25(31)26(32)16-24(23)30/h4,6-7,9-12,14-16,27H,5,8,13,17-18H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate?
tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate has a molecular weight of 561.62 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-2-[[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]phenyl]methyl]thiazinane-3-carboxylate is sourced from PubChem (CID 131740125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).