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

C12H21NO3 — CID 23628359

IUPACtert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1
InChIInChI=1S/C12H21NO3/c1-9-5-6-13(10(7-9)8-14)11(15)16-12(2,3)4/h5,10,14H,6-8H2,1-4H3/t10-/m1/s1
InChIKeyLKUJQWYTKWNFRJ-SNVBAGLBSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds1

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

tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23628359) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23628359
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1
InChIInChI=1S/C12H21NO3/c1-9-5-6-13(10(7-9)8-14)11(15)16-12(2,3)4/h5,10,14H,6-8H2,1-4H3/t10-/m1/s1
InChIKeyLKUJQWYTKWNFRJ-SNVBAGLBSA-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

Tert-butyl6-(hydroxymethyl)-6-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 165886582
2-(1-Tert-butoxycarbonyl-1,2,5,6-tetrahydropyridin-4-yl)ethanol
CID 22594646
tert-butyl N-[(2R)-1-hydroxy-4-methylpent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 23628358
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 24854143
tert-butyl N-[(4R,5R)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 45101555
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45101556
tert-butyl (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101837015
(R)-2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester
CID 58640170
1,1-dimethylethyl (2S)-2-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59363638
tert-butyl (2S,4E)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59554389
Tert-butyl 6-(2-hydroxyethyl)-3,3,5-trimethyl-2,6-dihydropyridine-1-carboxylate
CID 68188790
Tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate
CID 68888448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23628359) is tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LKUJQWYTKWNFRJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-5-6-13(10(7-9)8-14)11(15)16-12(2,3)4/h5,10,14H,6-8H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R)-2-(hydroxymethyl)-4-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 (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23628359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).