tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate

C13H25NO4 — CID 97173185

IUPACtert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)CCO
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(17)14-8-5-4-6-10(14)11(16)7-9-15/h10-11,15-16H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyOWLAUAJSJQNOOI-WDEREUQCSA-N
MW259.35 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate (PubChem CID 97173185) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
PubChem CID97173185
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)CCO
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(17)14-8-5-4-6-10(14)11(16)7-9-15/h10-11,15-16H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyOWLAUAJSJQNOOI-WDEREUQCSA-N
XLogP1.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl (2R)-2-[(1S)-1-amino-3-hydroxypropyl]piperidine-1-carboxylate
CID 97173182
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl (2R)-2-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 97174956
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
CID 101001373
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl 2-(2-azido-1-hydroxyethyl)piperidine-1-carboxylate
CID 102537768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate (CID 97173185) is tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H](O)CCO.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate?
The InChIKey is OWLAUAJSJQNOOI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(17)14-8-5-4-6-10(14)11(16)7-9-15/h10-11,15-16H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).