butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate

C11H18N4O3 — CID 82202941

IUPACbutan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate
SMILESCCC(C)OC(=O)C(C)n1nnc(C(N)=O)c1C
InChIInChI=1S/C11H18N4O3/c1-5-6(2)18-11(17)8(4)15-7(3)9(10(12)16)13-14-15/h6,8H,5H2,1-4H3,(H2,12,16)
InChIKeyYSPYEZNOKRINGQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.59
Rot. Bonds5

About butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate

butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate (PubChem CID 82202941) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate
PubChem CID82202941
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namebutan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate
SMILESCCC(C)OC(=O)C(C)n1nnc(C(N)=O)c1C
InChIInChI=1S/C11H18N4O3/c1-5-6(2)18-11(17)8(4)15-7(3)9(10(12)16)13-14-15/h6,8H,5H2,1-4H3,(H2,12,16)
InChIKeyYSPYEZNOKRINGQ-UHFFFAOYSA-N
XLogP0.59
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-anilino-1-oxopropan-2-yl)-5-methyltriazole-4-carboxamide
CID 82201974
ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103104945
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
prop-2-enyl 1-butan-2-yl-5-methyltriazole-4-carboxylate
CID 103114328
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166
2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103113096
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
1,5-dimethyltriazole-4-carboxamide
CID 82207950
methyl 2-(5-methyl-4-trimethylsilyltriazol-1-yl)propanoate
CID 66839353
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103114486

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate?
The IUPAC name of butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate (CID 82202941) is butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate.
What is the SMILES notation for butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate?
The canonical SMILES for butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate is CCC(C)OC(=O)C(C)n1nnc(C(N)=O)c1C.
What is the InChIKey of butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate?
The InChIKey is YSPYEZNOKRINGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-6(2)18-11(17)8(4)15-7(3)9(10(12)16)13-14-15/h6,8H,5H2,1-4H3,(H2,12,16).
What are the key properties of butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate?
butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate has a molecular weight of 254.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(4-carbamoyl-5-methyltriazol-1-yl)propanoate is sourced from PubChem (CID 82202941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).