1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid

C11H17N5O3 — CID 79311077

IUPAC1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3/c1-11(2,3)12-10(19)15-4-7(5-15)16-6-8(9(17)18)13-14-16/h6-7H,4-5H2,1-3H3,(H,12,19)(H,17,18)
InChIKeyZXYJHEGUXDZNNY-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.34
Rot. Bonds2

About 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311077) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311077
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3/c1-11(2,3)12-10(19)15-4-7(5-15)16-6-8(9(17)18)13-14-16/h6-7H,4-5H2,1-3H3,(H,12,19)(H,17,18)
InChIKeyZXYJHEGUXDZNNY-UHFFFAOYSA-N
XLogP0.34
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-methylpentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106330658
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-[(3-methylcyclopentyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 114548843
1-[1-[3-(ethylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311071
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-[1-(cyclopentylmethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311935
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070

Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311077) is 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is CC(C)(C)NC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ZXYJHEGUXDZNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-11(2,3)12-10(19)15-4-7(5-15)16-6-8(9(17)18)13-14-16/h6-7H,4-5H2,1-3H3,(H,12,19)(H,17,18).
What are the key properties of 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).