4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid

C12H18N4O5 — CID 106404532

IUPAC4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCCc1ncon1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N4O5/c17-10(18)12(2-5-20-6-3-12)7-14-11(19)13-4-1-9-15-8-21-16-9/h8H,1-7H2,(H,17,18)(H2,13,14,19)
InChIKeyQWPDHGVHDRORRQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.21
Rot. Bonds6

About 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid

4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 106404532) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID106404532
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCCc1ncon1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N4O5/c17-10(18)12(2-5-20-6-3-12)7-14-11(19)13-4-1-9-15-8-21-16-9/h8H,1-7H2,(H,17,18)(H2,13,14,19)
InChIKeyQWPDHGVHDRORRQ-UHFFFAOYSA-N
XLogP-0.21
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid (CID 106404532) is 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid is O=C(NCCc1ncon1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is QWPDHGVHDRORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c17-10(18)12(2-5-20-6-3-12)7-14-11(19)13-4-1-9-15-8-21-16-9/h8H,1-7H2,(H,17,18)(H2,13,14,19).
What are the key properties of 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 106404532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).