tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate

C19H27N3O6S — CID 24969058

IUPACtert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)C1
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(25)21-8-4-5-14(11-21)9-13-6-7-15(16(23)10-13)22-12-17(24)20-29(22,26)27/h6-7,10,14,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24)
InChIKeyAQNYLFMRVJBMOO-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 24969058) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID24969058
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Nametert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)C1
InChIInChI=1S/C19H27N3O6S/c1-19(2,3)28-18(25)21-8-4-5-14(11-21)9-13-6-7-15(16(23)10-13)22-12-17(24)20-29(22,26)27/h6-7,10,14,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24)
InChIKeyAQNYLFMRVJBMOO-UHFFFAOYSA-N
XLogP1.76
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate;5-[2-hydroxy-4-(piperidin-3-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69198919
tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
CID 24969057
tert-butyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidine-1-carboxylate
CID 147980397
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
CID 91152964
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine-1-carboxylate
CID 155103683
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate (CID 24969058) is tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is AQNYLFMRVJBMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-19(2,3)28-18(25)21-8-4-5-14(11-21)9-13-6-7-15(16(23)10-13)22-12-17(24)20-29(22,26)27/h6-7,10,14,23H,4-5,8-9,11-12H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24969058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).