tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate

C16H31NO4 — CID 171082100

IUPACtert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate
SMILESCC(O)CC(C)OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31NO4/c1-12(18)10-13(2)20-11-14-6-8-17(9-7-14)15(19)21-16(3,4)5/h12-14,18H,6-11H2,1-5H3
InChIKeyJRKNTAIVJLIFTD-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate

tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate (PubChem CID 171082100) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate
PubChem CID171082100
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate
SMILESCC(O)CC(C)OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31NO4/c1-12(18)10-13(2)20-11-14-6-8-17(9-7-14)15(19)21-16(3,4)5/h12-14,18H,6-11H2,1-5H3
InChIKeyJRKNTAIVJLIFTD-UHFFFAOYSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-fluoroethoxymethyl)piperidine-1-carboxylate
CID 134168095
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 122487536
tert-butyl 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]piperidine-1-carboxylate
CID 103765818
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(3,3,3-trifluoropropoxymethyl)piperidine-1-carboxylate
CID 118481409
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 4-(cyclohexyloxymethyl)piperidine-1-carboxylate
CID 19602738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate (CID 171082100) is tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate is CC(O)CC(C)OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate?
The InChIKey is JRKNTAIVJLIFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-12(18)10-13(2)20-11-14-6-8-17(9-7-14)15(19)21-16(3,4)5/h12-14,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hydroxypentan-2-yloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 171082100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).