tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate

C13H25NO3 — CID 20672430

IUPACtert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate
SMILESC[C@H](CO)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-10(9-15)11-5-7-14(8-6-11)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyQXFDQCXQLIYSKX-SNVBAGLBSA-N
MW243.35 g/mol
LogP2.26
Rot. Bonds2

About tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate (PubChem CID 20672430) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate
PubChem CID20672430
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate
SMILESC[C@H](CO)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25NO3/c1-10(9-15)11-5-7-14(8-6-11)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyQXFDQCXQLIYSKX-SNVBAGLBSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate (CID 20672430) is tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate is C[C@H](CO)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate?
The InChIKey is QXFDQCXQLIYSKX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(9-15)11-5-7-14(8-6-11)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-hydroxypropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 20672430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).