tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C11H19NO3 — CID 87518848

IUPACtert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[2H]C1=CCN(C(=O)OC(C)(C)C)[C@H](CO)C1[2H]
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h4-5,9,13H,6-8H2,1-3H3/t9-/m0/s1/i4D,6D/t6?,9-
InChIKeyLTMIDZWWNNIEPG-DBIULADXSA-N
MW215.29 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87518848) has the molecular formula C11H19NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87518848
Molecular FormulaC11H19NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[2H]C1=CCN(C(=O)OC(C)(C)C)[C@H](CO)C1[2H]
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h4-5,9,13H,6-8H2,1-3H3/t9-/m0/s1/i4D,6D/t6?,9-
InChIKeyLTMIDZWWNNIEPG-DBIULADXSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87518848) is tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is [2H]C1=CCN(C(=O)OC(C)(C)C)[C@H](CO)C1[2H].
What is the InChIKey of tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LTMIDZWWNNIEPG-DBIULADXSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13/h4-5,9,13H,6-8H2,1-3H3/t9-/m0/s1/i4D,6D/t6?,9-.
What are the key properties of tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 215.29 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3,4-dideuterio-2-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87518848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).