3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate

C19H28N2O4 — CID 59865072

IUPAC3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOC(=O)c2ccncc2)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)21-12-8-15(9-13-21)5-4-14-24-17(22)16-6-10-20-11-7-16/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3
InChIKeyPQYNNGXTVXEWKV-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.67
Rot. Bonds5

About 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate (PubChem CID 59865072) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate.

Molecular Properties

Compound Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate
PubChem CID59865072
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOC(=O)c2ccncc2)CC1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)21-12-8-15(9-13-21)5-4-14-24-17(22)16-6-10-20-11-7-16/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3
InChIKeyPQYNNGXTVXEWKV-UHFFFAOYSA-N
XLogP3.67
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate?
The IUPAC name of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate (CID 59865072) is 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate.
What is the SMILES notation for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate?
The canonical SMILES for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOC(=O)c2ccncc2)CC1.
What is the InChIKey of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate?
The InChIKey is PQYNNGXTVXEWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)21-12-8-15(9-13-21)5-4-14-24-17(22)16-6-10-20-11-7-16/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate?
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl pyridine-4-carboxylate is sourced from PubChem (CID 59865072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).