tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one

C31H46Cl2N4O9S — CID 158585014

IUPACtert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cn2)CC1.O=c1ccc(Cl)c[nH]1
InChIInChI=1S/C15H21ClN2O3.C11H21NO5S.C5H4ClNO/c1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;6-4-1-2-5(8)7-3-4/h4-5,10,12H,6-9H2,1-3H3;9H,5-8H2,1-4H3;1-3H,(H,7,8)
InChIKeyHTSJIZYMHYPVMB-UHFFFAOYSA-N
MW721.70 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one

tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one (PubChem CID 158585014) has the molecular formula C31H46Cl2N4O9S and a molecular weight of 721.70 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one
PubChem CID158585014
Molecular FormulaC31H46Cl2N4O9S
Molecular Weight721.70 g/mol
Exact Mass720.24
IUPAC Nametert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one
SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cn2)CC1.O=c1ccc(Cl)c[nH]1
InChIInChI=1S/C15H21ClN2O3.C11H21NO5S.C5H4ClNO/c1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;6-4-1-2-5(8)7-3-4/h4-5,10,12H,6-9H2,1-3H3;9H,5-8H2,1-4H3;1-3H,(H,7,8)
InChIKeyHTSJIZYMHYPVMB-UHFFFAOYSA-N
XLogP5.90
TPSA157.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.70
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,5-dioxoimidazolidin-4-yl]piperidine-1-carboxylate
CID 66850714
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 159717995
tert-butyl 4-[5-[(2-methyl-6-methylsulfonyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 68604832
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-[(5-oxo-6H-benzo[h][1,6]naphthyridin-9-yl)oxy]piperidine-1-carboxylate;9-hydroxy-6H-benzo[h][1,6]naphthyridin-5-one
CID 162172328
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 46200842
1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylpropan-2-one
CID 23133619
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one?
The IUPAC name of tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one (CID 158585014) is tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one.
What is the SMILES notation for tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one?
The canonical SMILES for tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cn2)CC1.O=c1ccc(Cl)c[nH]1.
What is the InChIKey of tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one?
The InChIKey is HTSJIZYMHYPVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3.C11H21NO5S.C5H4ClNO/c1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;6-4-1-2-5(8)7-3-4/h4-5,10,12H,6-9H2,1-3H3;9H,5-8H2,1-4H3;1-3H,(H,7,8).
What are the key properties of tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one?
tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one has a molecular weight of 721.70 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-2-pyridinyl)oxy]piperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;5-chloro-1H-pyridin-2-one is sourced from PubChem (CID 158585014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).