3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid

C9H16F2N2O5 — CID 106110634

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O5/c1-18-6(8(15)16)4-12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyXCLQAZUWUYCGCX-UHFFFAOYSA-N
MW270.23 g/mol
LogP-0.64
Rot. Bonds8

About 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid

3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid (PubChem CID 106110634) has the molecular formula C9H16F2N2O5 and a molecular weight of 270.23 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid
PubChem CID106110634
Molecular FormulaC9H16F2N2O5
Molecular Weight270.23 g/mol
Exact Mass270.10
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O5/c1-18-6(8(15)16)4-12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyXCLQAZUWUYCGCX-UHFFFAOYSA-N
XLogP-0.64
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2,2-Trifluoroethylcarbamoyl)morpholine-2-carboxylic acid
CID 61736047
4-[Propyl(2,2,2-trifluoroethyl)carbamoyl]morpholine-2-carboxylic acid
CID 61736267
4-(3,3,3-Trifluoropropylcarbamoyl)morpholine-2-carboxylic acid
CID 63227863
3-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833360
4-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]morpholine-2-carboxylic acid
CID 63834247
2-Hydroxy-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164903
2-Hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164904
2-Hydroxy-3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 66165736
2-Hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 66166153
2-Hydroxy-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 66166588
2-Hydroxy-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66166743
2-Hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 66166963

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid (CID 106110634) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid?
The InChIKey is XCLQAZUWUYCGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O5/c1-18-6(8(15)16)4-12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid?
3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid has a molecular weight of 270.23 g/mol, XLogP of -0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106110634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).