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

C17H31NO3 — CID 91104328

IUPACtert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C17H31NO3/c1-15(2,3)21-14(19)18-10-8-13(9-11-18)12-16(4,5)17(6,7)20/h8,20H,9-12H2,1-7H3
InChIKeyUHNPQLDHGDHBOY-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.74
Rot. Bonds3

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

tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91104328) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID91104328
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C17H31NO3/c1-15(2,3)21-14(19)18-10-8-13(9-11-18)12-16(4,5)17(6,7)20/h8,20H,9-12H2,1-7H3
InChIKeyUHNPQLDHGDHBOY-UHFFFAOYSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.74
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-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 91104328) is tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CC(C)(C)C(C)(C)O)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UHNPQLDHGDHBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-15(2,3)21-14(19)18-10-8-13(9-11-18)12-16(4,5)17(6,7)20/h8,20H,9-12H2,1-7H3.
What are the key properties of tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.74, 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-hydroxy-2,2,3-trimethylbutyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91104328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).