1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea

C13H27N3O3 — CID 18766227

IUPAC1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
SMILESCC(C)(C)NC(=O)NOCC(O)CN1CCCCC1
InChIInChI=1S/C13H27N3O3/c1-13(2,3)14-12(18)15-19-10-11(17)9-16-7-5-4-6-8-16/h11,17H,4-10H2,1-3H3,(H2,14,15,18)
InChIKeyCOKIUVVGPDHTCF-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.86
Rot. Bonds5

About 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea

1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea (PubChem CID 18766227) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
PubChem CID18766227
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea
SMILESCC(C)(C)NC(=O)NOCC(O)CN1CCCCC1
InChIInChI=1S/C13H27N3O3/c1-13(2,3)14-12(18)15-19-10-11(17)9-16-7-5-4-6-8-16/h11,17H,4-10H2,1-3H3,(H2,14,15,18)
InChIKeyCOKIUVVGPDHTCF-UHFFFAOYSA-N
XLogP0.86
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The IUPAC name of 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea (CID 18766227) is 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The canonical SMILES for 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea is CC(C)(C)NC(=O)NOCC(O)CN1CCCCC1.
What is the InChIKey of 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
The InChIKey is COKIUVVGPDHTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-13(2,3)14-12(18)15-19-10-11(17)9-16-7-5-4-6-8-16/h11,17H,4-10H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea?
1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea has a molecular weight of 273.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-hydroxy-3-piperidin-1-ylpropoxy)urea is sourced from PubChem (CID 18766227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).