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

C14H25NO3 — CID 117205680

IUPACtert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(O)CCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h7,11,16H,5-6,8-10H2,1-4H3
InChIKeyPYIDYNCOBDHYLX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.71
Rot. Bonds3

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

tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 117205680) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID117205680
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(O)CCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h7,11,16H,5-6,8-10H2,1-4H3
InChIKeyPYIDYNCOBDHYLX-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Tert-butoxycarbonyl-1,2,5,6-tetrahydropyridin-4-yl)ethanol
CID 22594646
tert-butyl (2R)-2-(hydroxymethyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23628359
tert-butyl (2R)-2-[(1R)-1-hydroxypropyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45101556
Tert-butyl 5-(6-hydroxyhexyl)-2,3-dihydropyrrole-1-carboxylate
CID 57734334
Tert-butyl 6-(2-hydroxyethyl)-3,3,5-trimethyl-2,6-dihydropyridine-1-carboxylate
CID 68188790
ethyl 5-(2-hydroxypropyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 70378450
tert-butyl 6-(hydroxymethyl)-3,4,7,8-tetrahydro-1H-isoquinoline-2-carboxylate
CID 130435830
propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 132002664
tert-butyl 4-[(2Z,4E)-4-(1-hydroxypropyl)hepta-2,4,6-trien-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992974
butan-2-yl 4-propyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 144489040
pentane;propan-2-yl 4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145380408
tert-butyl 4-(2-amino-3-hydroxypropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 152847144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 117205680) is tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(O)CCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PYIDYNCOBDHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(16)5-6-12-7-9-15(10-8-12)13(17)18-14(2,3)4/h7,11,16H,5-6,8-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.71, 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-hydroxybutyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 117205680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).