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

C13H24N2O3 — CID 152847144

IUPACtert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC(N)CO)CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-6-4-10(5-7-15)8-11(14)9-16/h4,11,16H,5-9,14H2,1-3H3
InChIKeyTUJFPURLOPXGCJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.26
Rot. Bonds3

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

tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 152847144) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID152847144
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC(N)CO)CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-6-4-10(5-7-15)8-11(14)9-16/h4,11,16H,5-9,14H2,1-3H3
InChIKeyTUJFPURLOPXGCJ-UHFFFAOYSA-N
XLogP1.26
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 152847144) is tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CC(N)CO)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is TUJFPURLOPXGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(17)15-6-4-10(5-7-15)8-11(14)9-16/h4,11,16H,5-9,14H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 152847144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).