4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid

C11H18F2N2O5 — CID 107481630

IUPAC4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N(CCO)CC(F)F
InChIInChI=1S/C11H18F2N2O5/c12-8(13)7-15(3-4-16)10(19)14-11(9(17)18)1-5-20-6-2-11/h8,16H,1-7H2,(H,14,19)(H,17,18)
InChIKeyQPTRJWJKZMCQTL-UHFFFAOYSA-N
MW296.27 g/mol
LogP-0.11
Rot. Bonds6

About 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid

4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 107481630) has the molecular formula C11H18F2N2O5 and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID107481630
Molecular FormulaC11H18F2N2O5
Molecular Weight296.27 g/mol
Exact Mass296.12
IUPAC Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)N(CCO)CC(F)F
InChIInChI=1S/C11H18F2N2O5/c12-8(13)7-15(3-4-16)10(19)14-11(9(17)18)1-5-20-6-2-11/h8,16H,1-7H2,(H,14,19)(H,17,18)
InChIKeyQPTRJWJKZMCQTL-UHFFFAOYSA-N
XLogP-0.11
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 107481630) is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)N(CCO)CC(F)F.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is QPTRJWJKZMCQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O5/c12-8(13)7-15(3-4-16)10(19)14-11(9(17)18)1-5-20-6-2-11/h8,16H,1-7H2,(H,14,19)(H,17,18).
What are the key properties of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 107481630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).