tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate

C24H28ClNO6S — CID 142766776

IUPACtert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)cc2Cl)CC1
InChIInChI=1S/C24H28ClNO6S/c1-24(2,3)32-23(27)26-10-8-16(9-11-26)14-30-20-6-4-17(12-19(20)25)18-5-7-22-21(13-18)31-15-33(22,28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyRWVCUYDEQAQMIG-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 142766776) has the molecular formula C24H28ClNO6S and a molecular weight of 494.01 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID142766776
Molecular FormulaC24H28ClNO6S
Molecular Weight494.01 g/mol
Exact Mass493.13
IUPAC Nametert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)cc2Cl)CC1
InChIInChI=1S/C24H28ClNO6S/c1-24(2,3)32-23(27)26-10-8-16(9-11-26)14-30-20-6-4-17(12-19(20)25)18-5-7-22-21(13-18)31-15-33(22,28)29/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyRWVCUYDEQAQMIG-UHFFFAOYSA-N
XLogP5.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)-3-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 142766778
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[[2-methoxy-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 25012754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 142766776) is tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc4c(c3)OCS4(=O)=O)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is RWVCUYDEQAQMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO6S/c1-24(2,3)32-23(27)26-10-8-16(9-11-26)14-30-20-6-4-17(12-19(20)25)18-5-7-22-21(13-18)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-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 494.01 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-4-(3,3-dioxo-1,3λ6-benzoxathiol-6-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142766776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).