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

C12H21NO3 — CID 163900205

IUPACtert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1C=CC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9-6-5-7-10(8-14)13(9)11(15)16-12(2,3)4/h5-6,9-10,14H,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyQJDUFCCGBLVEEA-UWVGGRQHSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds1

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

tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163900205) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID163900205
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1C=CC[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9-6-5-7-10(8-14)13(9)11(15)16-12(2,3)4/h5-6,9-10,14H,7-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyQJDUFCCGBLVEEA-UWVGGRQHSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163900205) is tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H]1C=CC[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QJDUFCCGBLVEEA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-6-5-7-10(8-14)13(9)11(15)16-12(2,3)4/h5-6,9-10,14H,7-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163900205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).