1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid

C14H22N4O3 — CID 79311252

IUPAC1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(CC(=O)N1CC(n2cc(C(=O)O)nn2)C1)C(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-9(14(2,3)4)5-12(19)17-6-10(7-17)18-8-11(13(20)21)15-16-18/h8-10H,5-7H2,1-4H3,(H,20,21)
InChIKeyRKFFXOHYHNGDPO-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.43
Rot. Bonds4

About 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311252) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311252
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(CC(=O)N1CC(n2cc(C(=O)O)nn2)C1)C(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-9(14(2,3)4)5-12(19)17-6-10(7-17)18-8-11(13(20)21)15-16-18/h8-10H,5-7H2,1-4H3,(H,20,21)
InChIKeyRKFFXOHYHNGDPO-UHFFFAOYSA-N
XLogP1.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-[2-(prop-2-ynylamino)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79312145
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145
1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-[1-[propan-2-yl(propyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309397
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316563

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311252) is 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid is CC(CC(=O)N1CC(n2cc(C(=O)O)nn2)C1)C(C)(C)C.
What is the InChIKey of 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is RKFFXOHYHNGDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(14(2,3)4)5-12(19)17-6-10(7-17)18-8-11(13(20)21)15-16-18/h8-10H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).