tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate

C27H51N5O7S — CID 158520339

IUPACtert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCN=[N+]=[N-])CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S.C13H24N4O2/c1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18;1-13(2,3)19-12(18)17-9-6-11(7-10-17)5-4-8-15-16-14/h12H,5-11H2,1-4H3;11H,4-10H2,1-3H3
InChIKeyHMDHUEWTHMXVFO-UHFFFAOYSA-N
MW589.80 g/mol
LogP6.11
Rot. Bonds9

About tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate

tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (PubChem CID 158520339) has the molecular formula C27H51N5O7S and a molecular weight of 589.80 g/mol. Its IUPAC name is tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
PubChem CID158520339
Molecular FormulaC27H51N5O7S
Molecular Weight589.80 g/mol
Exact Mass589.35
IUPAC Nametert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCN=[N+]=[N-])CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S.C13H24N4O2/c1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18;1-13(2,3)19-12(18)17-9-6-11(7-10-17)5-4-8-15-16-14/h12H,5-11H2,1-4H3;11H,4-10H2,1-3H3
InChIKeyHMDHUEWTHMXVFO-UHFFFAOYSA-N
XLogP6.11
TPSA151.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(3-((methylsulfonyl)oxy)propyl)piperidine-1-carboxylate
CID 21190098
4-((R)-3-Methanesulfonyloxy-1-methylpropyl)piperidine-1-carboxylic acid tert-butyl ester
CID 58493832
tert-Butyl 3-(2-((methylsulfonyl)oxy)ethyl)piperidine-1-carboxylate
CID 71631100
Tert-butyl 4-(4-methylsulfonyloxybutan-2-yl)piperidine-1-carboxylate
CID 76803523
tert-butyl (3S)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 86335484
Tert-butyl 4-[4-(oxan-4-yl)piperidin-1-yl]sulfonylpiperidine-1-carboxylate
CID 146373066
Propan-2-yl 4-(3-aminopropyl)piperidine-1-carboxylate;propan-2-yl 4-(3-azidopropyl)piperidine-1-carboxylate;propan-2-yl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 157851719
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 161252080
Tert-butyl 4-(3-cyanopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 161682985
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 161799728
Tert-butyl 6-(methylsulfonyloxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 163302330
tert-butyl (3R)-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 86335483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (CID 158520339) is tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCN=[N+]=[N-])CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The InChIKey is HMDHUEWTHMXVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S.C13H24N4O2/c1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18;1-13(2,3)19-12(18)17-9-6-11(7-10-17)5-4-8-15-16-14/h12H,5-11H2,1-4H3;11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate has a molecular weight of 589.80 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 158520339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).