tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C11H19NO3 — CID 167528401

IUPACtert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCC[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h5,7,9,13H,4,6,8H2,1-3H3/t9-/m0/s1
InChIKeyHEGFZBHGRZVIOQ-VIFPVBQESA-N
MW213.28 g/mol
LogP1.89
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167528401) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID167528401
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCC[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h5,7,9,13H,4,6,8H2,1-3H3/t9-/m0/s1
InChIKeyHEGFZBHGRZVIOQ-VIFPVBQESA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 134842895
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 171048922
3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424929
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163900205
tert-butyl (2R,5R)-2-(hydroxymethyl)-5-propylpyrrolidine-1-carboxylate
CID 155694850
tert-butyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 131033537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 167528401) is tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CCC[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HEGFZBHGRZVIOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h5,7,9,13H,4,6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167528401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).