5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid

C13H22N4O4 — CID 103117286

IUPAC5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)n1nnc(C(=O)O)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O4/c1-8(2)17-9(10(11(18)19)15-16-17)6-7-14-12(20)21-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,20)(H,18,19)
InChIKeyZYOZAJNDJVDZCZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.62
Rot. Bonds5

About 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid

5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid (PubChem CID 103117286) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid
PubChem CID103117286
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)n1nnc(C(=O)O)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O4/c1-8(2)17-9(10(11(18)19)15-16-17)6-7-14-12(20)21-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,20)(H,18,19)
InChIKeyZYOZAJNDJVDZCZ-UHFFFAOYSA-N
XLogP1.62
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid (CID 103117286) is 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid is CC(C)n1nnc(C(=O)O)c1CCNC(=O)OC(C)(C)C.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is ZYOZAJNDJVDZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8(2)17-9(10(11(18)19)15-16-17)6-7-14-12(20)21-13(3,4)5/h8H,6-7H2,1-5H3,(H,14,20)(H,18,19).
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid?
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 103117286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).