tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate

C21H39IN2O7S — CID 159717995

IUPACtert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO5S.C10H18INO2/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3
InChIKeyMZRDBQNOXKOWIY-UHFFFAOYSA-N
MW590.52 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate

tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate (PubChem CID 159717995) has the molecular formula C21H39IN2O7S and a molecular weight of 590.52 g/mol. Its IUPAC name is tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
PubChem CID159717995
Molecular FormulaC21H39IN2O7S
Molecular Weight590.52 g/mol
Exact Mass590.15
IUPAC Nametert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H21NO5S.C10H18INO2/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3
InChIKeyMZRDBQNOXKOWIY-UHFFFAOYSA-N
XLogP4.18
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 2-[2-(4-methylsulfonyloxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 166047903
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl 4-(1-methylsulfonyloxypropoxy)piperidine-1-carboxylate
CID 57059338
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(trifluoromethyl)piperidine-1-carboxylate
CID 138697173
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate (CID 159717995) is tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
The InChIKey is MZRDBQNOXKOWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H18INO2/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate?
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate has a molecular weight of 590.52 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 159717995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).