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

C11H19NO4 — CID 10988039

IUPACtert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-9(14)8(12)7-13/h4,6,8-9,13-14H,5,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyKVEZVVOBURKXHR-DTWKUNHWSA-N
MW229.28 g/mol
LogP0.86
Rot. Bonds1

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

tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10988039) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID10988039
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@@H](O)[C@@H]1CO
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-9(14)8(12)7-13/h4,6,8-9,13-14H,5,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyKVEZVVOBURKXHR-DTWKUNHWSA-N
XLogP0.86
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 10988039) is tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC[C@@H](O)[C@@H]1CO.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KVEZVVOBURKXHR-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-9(14)8(12)7-13/h4,6,8-9,13-14H,5,7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10988039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).