1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H17N5O3 — CID 79311070

IUPAC1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCNCC(C)C(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3/c1-7(3-12-2)10(17)15-4-8(5-15)16-6-9(11(18)19)13-14-16/h6-8,12H,3-5H2,1-2H3,(H,18,19)
InChIKeyQWXQTAVUHIKMAM-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.78
Rot. Bonds5

About 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311070) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311070
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCNCC(C)C(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3/c1-7(3-12-2)10(17)15-4-8(5-15)16-6-9(11(18)19)13-14-16/h6-8,12H,3-5H2,1-2H3,(H,18,19)
InChIKeyQWXQTAVUHIKMAM-UHFFFAOYSA-N
XLogP-0.78
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79311070) is 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is CNCC(C)C(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is QWXQTAVUHIKMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-7(3-12-2)10(17)15-4-8(5-15)16-6-9(11(18)19)13-14-16/h6-8,12H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).