tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate

C24H28FNO6S — CID 142766778

IUPACtert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H28FNO6S/c1-24(2,3)32-23(27)26-10-8-16(9-11-26)14-30-18-5-6-19(20(25)13-18)17-4-7-22-21(12-17)31-15-33(22,28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyBRUKCPRSKSOTQN-UHFFFAOYSA-N
MW477.55 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate (PubChem CID 142766778) has the molecular formula C24H28FNO6S and a molecular weight of 477.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
PubChem CID142766778
Molecular FormulaC24H28FNO6S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Nametert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H28FNO6S/c1-24(2,3)32-23(27)26-10-8-16(9-11-26)14-30-18-5-6-19(20(25)13-18)17-4-7-22-21(12-17)31-15-33(22,28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyBRUKCPRSKSOTQN-UHFFFAOYSA-N
XLogP4.64
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 142766776
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
CID 69318255
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
CID 129119656
tert-butyl 4-[[3-fluoro-4-[4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123249189
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664
2-[4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]butanoic acid
CID 154699254
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate (CID 142766778) is tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is BRUKCPRSKSOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6S/c1-24(2,3)32-23(27)26-10-8-16(9-11-26)14-30-18-5-6-19(20(25)13-18)17-4-7-22-21(12-17)31-15-33(22,28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).