1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H17N5O3 — CID 79309455

IUPAC1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)NC(=O)CN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3/c1-7(2)12-10(17)6-15-3-8(4-15)16-5-9(11(18)19)13-14-16/h5,7-8H,3-4,6H2,1-2H3,(H,12,17)(H,18,19)
InChIKeyDBMHPKUQVSOMPX-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.64
Rot. Bonds5

About 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309455) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309455
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)NC(=O)CN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O3/c1-7(2)12-10(17)6-15-3-8(4-15)16-5-9(11(18)19)13-14-16/h5,7-8H,3-4,6H2,1-2H3,(H,12,17)(H,18,19)
InChIKeyDBMHPKUQVSOMPX-UHFFFAOYSA-N
XLogP-0.64
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 ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(ethylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311995
1-[1-[2-(methoxycarbonylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310941
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-(5-methylhexan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79316563
1-[1-(pentan-3-ylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309678
1-[1-[(3-methylcyclohexyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79308962
1-[1-[2-methyl-3-(methylamino)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311070
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79309455) is 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid is CC(C)NC(=O)CN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is DBMHPKUQVSOMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-7(2)12-10(17)6-15-3-8(4-15)16-5-9(11(18)19)13-14-16/h5,7-8H,3-4,6H2,1-2H3,(H,12,17)(H,18,19).
What are the key properties of 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of -0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).