4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid

C10H16F2N2O4 — CID 115440628

IUPAC4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H16F2N2O4/c11-7(12)5-13-9(17)14-6-10(8(15)16)1-3-18-4-2-10/h7H,1-6H2,(H,15,16)(H2,13,14,17)
InChIKeyHZPUBESLPVDSMG-UHFFFAOYSA-N
MW266.24 g/mol
LogP0.43
Rot. Bonds5

About 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440628) has the molecular formula C10H16F2N2O4 and a molecular weight of 266.24 g/mol. Its IUPAC name is 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440628
Molecular FormulaC10H16F2N2O4
Molecular Weight266.24 g/mol
Exact Mass266.11
IUPAC Name4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H16F2N2O4/c11-7(12)5-13-9(17)14-6-10(8(15)16)1-3-18-4-2-10/h7H,1-6H2,(H,15,16)(H2,13,14,17)
InChIKeyHZPUBESLPVDSMG-UHFFFAOYSA-N
XLogP0.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440628) is 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid is O=C(NCC(F)F)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is HZPUBESLPVDSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O4/c11-7(12)5-13-9(17)14-6-10(8(15)16)1-3-18-4-2-10/h7H,1-6H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).