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

C13H23NO3 — CID 117205679

IUPACtert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CCCO)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h6,15H,4-5,7-10H2,1-3H3
InChIKeyCYNSBEZLXFQKDW-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.33
Rot. Bonds3

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

tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 117205679) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID117205679
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CCCO)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h6,15H,4-5,7-10H2,1-3H3
InChIKeyCYNSBEZLXFQKDW-UHFFFAOYSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 117205679) is tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CCCO)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CYNSBEZLXFQKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15/h6,15H,4-5,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 117205679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).