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

C27H52N2O8S — CID 161252080

IUPACtert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S.C13H25NO3/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)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h12H,5-11H2,1-4H3;11,15H,4-10H2,1-3H3
InChIKeyVBJZPEMEYYYSAC-UHFFFAOYSA-N
MW564.79 g/mol
LogP4.80
Rot. Bonds8

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

tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (PubChem CID 161252080) has the molecular formula C27H52N2O8S and a molecular weight of 564.79 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
PubChem CID161252080
Molecular FormulaC27H52N2O8S
Molecular Weight564.79 g/mol
Exact Mass564.34
IUPAC Nametert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO5S.C13H25NO3/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)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h12H,5-11H2,1-4H3;11,15H,4-10H2,1-3H3
InChIKeyVBJZPEMEYYYSAC-UHFFFAOYSA-N
XLogP4.80
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.79
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]ethyl alcohol
CID 69492381
Tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87145040
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 88160354
Tert-butyl 4-hydroxy-3-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 88558579
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane
CID 157739947
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate
CID 158318142
Tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 158520339
Tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 158569533
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384797
tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384798
Tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate (CID 161252080) is tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCO)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
The InChIKey is VBJZPEMEYYYSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S.C13H25NO3/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)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h12H,5-11H2,1-4H3;11,15H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate has a molecular weight of 564.79 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 161252080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).