tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate

C14H27NO3S — CID 114452021

IUPACtert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate
SMILESCSCCCC1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C14H27NO3S/c1-14(2,3)18-13(17)15-8-7-12(16)11(10-15)6-5-9-19-4/h11-12,16H,5-10H2,1-4H3
InChIKeyKSQBXEURCBQYIA-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate

tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate (PubChem CID 114452021) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate
PubChem CID114452021
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate
SMILESCSCCCC1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C14H27NO3S/c1-14(2,3)18-13(17)15-8-7-12(16)11(10-15)6-5-9-19-4/h11-12,16H,5-10H2,1-4H3
InChIKeyKSQBXEURCBQYIA-UHFFFAOYSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl 3-(2-ethylsulfanylethyl)-4-hydroxypiperidine-1-carboxylate
CID 114452020
tert-butyl 4-hydroxy-3-(3-methylbutyl)piperidine-1-carboxylate
CID 114451997
tert-butyl 4-hydroxy-3-(2-propylsulfonylethyl)piperidine-1-carboxylate
CID 106729052
tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249127
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
tert-butyl 3-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;3-(fluoromethyl)piperidin-4-ol;methane
CID 158486235
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-(1-aminoethylideneamino)-4-hydroxypiperidine-1-carboxylate
CID 178140697
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate (CID 114452021) is tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate is CSCCCC1CN(C(=O)OC(C)(C)C)CCC1O.
What is the InChIKey of tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate?
The InChIKey is KSQBXEURCBQYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-14(2,3)18-13(17)15-8-7-12(16)11(10-15)6-5-9-19-4/h11-12,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate has a molecular weight of 289.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-(3-methylsulfanylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 114452021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).