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

C13H20N4O4 — CID 66260297

IUPAC4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)CCn1ccnn1)C1COCC1C(=O)O
InChIInChI=1S/C13H20N4O4/c1-2-5-17(11-9-21-8-10(11)13(19)20)12(18)3-6-16-7-4-14-15-16/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20)
InChIKeyPTIPCRQJXUYVDA-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.01
Rot. Bonds7

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

4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid (PubChem CID 66260297) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
PubChem CID66260297
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)CCn1ccnn1)C1COCC1C(=O)O
InChIInChI=1S/C13H20N4O4/c1-2-5-17(11-9-21-8-10(11)13(19)20)12(18)3-6-16-7-4-14-15-16/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20)
InChIKeyPTIPCRQJXUYVDA-UHFFFAOYSA-N
XLogP0.01
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid (CID 66260297) is 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid is CCCN(C(=O)CCn1ccnn1)C1COCC1C(=O)O.
What is the InChIKey of 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is PTIPCRQJXUYVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-2-5-17(11-9-21-8-10(11)13(19)20)12(18)3-6-16-7-4-14-15-16/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid?
4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66260297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).