3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid

C11H16N4O4 — CID 66254512

IUPAC3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)CCn1ccnn1
InChIInChI=1S/C11H16N4O4/c1-11(10(17)18)7-19-6-8(11)13-9(16)2-4-15-5-3-12-14-15/h3,5,8H,2,4,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyZAZYTTFNNFHBKK-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.73
Rot. Bonds5

About 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid

3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 66254512) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid
PubChem CID66254512
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)CCn1ccnn1
InChIInChI=1S/C11H16N4O4/c1-11(10(17)18)7-19-6-8(11)13-9(16)2-4-15-5-3-12-14-15/h3,5,8H,2,4,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyZAZYTTFNNFHBKK-UHFFFAOYSA-N
XLogP-0.73
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-Dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 43467798
Methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate
CID 43623543
(2S)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 61144913
4-Methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 62478577
(2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 63307022
3-[3-(Triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid
CID 64888429
4-[3-(Triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid
CID 66221171
4-[Methyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66237147
4-[Ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66245829
4-[Propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66260297
3-Methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 81077307
(2R)-3,3-dimethyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 103926780

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid (CID 66254512) is 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)CCn1ccnn1.
What is the InChIKey of 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is ZAZYTTFNNFHBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-11(10(17)18)7-19-6-8(11)13-9(16)2-4-15-5-3-12-14-15/h3,5,8H,2,4,6-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(triazol-1-yl)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66254512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).