4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid

C12H18N4O4 — CID 66245829

IUPAC4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)CCn1ccnn1)C1COCC1C(=O)O
InChIInChI=1S/C12H18N4O4/c1-2-16(10-8-20-7-9(10)12(18)19)11(17)3-5-15-6-4-13-14-15/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyUMRTZWGYGMSTHM-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.38
Rot. Bonds6

About 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid

4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66245829) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
PubChem CID66245829
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)CCn1ccnn1)C1COCC1C(=O)O
InChIInChI=1S/C12H18N4O4/c1-2-16(10-8-20-7-9(10)12(18)19)11(17)3-5-15-6-4-13-14-15/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,18,19)
InChIKeyUMRTZWGYGMSTHM-UHFFFAOYSA-N
XLogP-0.38
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid (CID 66245829) is 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid is CCN(C(=O)CCn1ccnn1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is UMRTZWGYGMSTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-2-16(10-8-20-7-9(10)12(18)19)11(17)3-5-15-6-4-13-14-15/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,18,19).
What are the key properties of 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).