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

C13H21NO3 — CID 117205691

IUPACtert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CCC=O)CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h6,10H,4-5,7-9H2,1-3H3
InChIKeyJSPWLDOVZOOGNU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.53
Rot. Bonds3

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

tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 117205691) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID117205691
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CCC=O)CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h6,10H,4-5,7-9H2,1-3H3
InChIKeyJSPWLDOVZOOGNU-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 117205691) is tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CCC=O)CC1.
What is the InChIKey of tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JSPWLDOVZOOGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h6,10H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 117205691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).