1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid

C11H18N4O4 — CID 42648113

IUPAC1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(18)12-5-4-6-15-7-8(9(16)17)13-14-15/h7H,4-6H2,1-3H3,(H,12,18)(H,16,17)
InChIKeyMMRUFURNFSJYFP-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.89
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid (PubChem CID 42648113) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid
PubChem CID42648113
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(18)12-5-4-6-15-7-8(9(16)17)13-14-15/h7H,4-6H2,1-3H3,(H,12,18)(H,16,17)
InChIKeyMMRUFURNFSJYFP-UHFFFAOYSA-N
XLogP0.89
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid (CID 42648113) is 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
The InChIKey is MMRUFURNFSJYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,3)19-10(18)12-5-4-6-15-7-8(9(16)17)13-14-15/h7H,4-6H2,1-3H3,(H,12,18)(H,16,17).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 42648113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).