[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid

C13H21N5O3 — CID 66897241

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid
SMILESCC1CCN(C(=O)C(CCn2ccnn2)NC(=O)O)CC1
InChIInChI=1S/C13H21N5O3/c1-10-2-6-17(7-3-10)12(19)11(15-13(20)21)4-8-18-9-5-14-16-18/h5,9-11,15H,2-4,6-8H2,1H3,(H,20,21)
InChIKeyOOFPJBYUIBRZEG-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.56
Rot. Bonds5

About [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid

[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid (PubChem CID 66897241) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid
PubChem CID66897241
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid
SMILESCC1CCN(C(=O)C(CCn2ccnn2)NC(=O)O)CC1
InChIInChI=1S/C13H21N5O3/c1-10-2-6-17(7-3-10)12(19)11(15-13(20)21)4-8-18-9-5-14-16-18/h5,9-11,15H,2-4,6-8H2,1H3,(H,20,21)
InChIKeyOOFPJBYUIBRZEG-UHFFFAOYSA-N
XLogP0.56
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid (CID 66897241) is [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid is CC1CCN(C(=O)C(CCn2ccnn2)NC(=O)O)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid?
The InChIKey is OOFPJBYUIBRZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-10-2-6-17(7-3-10)12(19)11(15-13(20)21)4-8-18-9-5-14-16-18/h5,9-11,15H,2-4,6-8H2,1H3,(H,20,21).
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid?
[1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid has a molecular weight of 295.34 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 66897241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).