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

C11H19NO3 — CID 22594484

IUPACtert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CO)CC1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h4,13H,5-8H2,1-3H3
InChIKeyXTXKANSXTANTFE-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.55
Rot. Bonds1

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

tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 22594484) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID22594484
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CO)CC1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h4,13H,5-8H2,1-3H3
InChIKeyXTXKANSXTANTFE-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 22594484) is tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CO)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XTXKANSXTANTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h4,13H,5-8H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22594484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).