2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid

C8H13F2NO4 — CID 103205785

IUPAC2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCOCC(F)F
InChIInChI=1S/C8H13F2NO4/c1-11(4-8(13)14)7(12)2-3-15-5-6(9)10/h6H,2-5H2,1H3,(H,13,14)
InChIKeyUQSGQLKIKBUJNE-UHFFFAOYSA-N
MW225.19 g/mol
LogP0.20
Rot. Bonds7

About 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid

2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid (PubChem CID 103205785) has the molecular formula C8H13F2NO4 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid
PubChem CID103205785
Molecular FormulaC8H13F2NO4
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCOCC(F)F
InChIInChI=1S/C8H13F2NO4/c1-11(4-8(13)14)7(12)2-3-15-5-6(9)10/h6H,2-5H2,1H3,(H,13,14)
InChIKeyUQSGQLKIKBUJNE-UHFFFAOYSA-N
XLogP0.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate
CID 103209822
N-(5-aminopentyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 107206665
2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoic acid
CID 103205929
3-(2,2-difluoroethoxy)-N-methyl-N-(2-piperidin-4-ylethyl)propanamide
CID 103206908
N-[(4-bromophenyl)methyl]-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 103208559
2-[cyclopropyl-[3-(2,2-difluoroethoxy)propanoyl]amino]propanoic acid
CID 122067557
3-(2,2-difluoroethoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 103209354
1-(2,2-difluoroethoxy)-4-methylpentan-3-one
CID 103147305
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 103208416
2-[8-fluorononanoyl(methyl)amino]acetic acid
CID 101279800
3-(2,2-difluoroethoxy)propanoyl chloride
CID 103208649
2-[4-fluorooctanoyl(methyl)amino]acetic acid
CID 101279750

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid (CID 103205785) is 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCOCC(F)F.
What is the InChIKey of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid?
The InChIKey is UQSGQLKIKBUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4/c1-11(4-8(13)14)7(12)2-3-15-5-6(9)10/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid?
2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid has a molecular weight of 225.19 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-difluoroethoxy)propanoyl-methylamino]acetic acid is sourced from PubChem (CID 103205785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).