3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid

C7H11F2NO4 — CID 106178555

IUPAC3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO4/c1-4(6(13)14)5(12)10-2-7(8,9)3-11/h4,11H,2-3H2,1H3,(H,10,12)(H,13,14)
InChIKeyKSJHNRKERXBTHR-UHFFFAOYSA-N
MW211.16 g/mol
LogP-0.55
Rot. Bonds5

About 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid

3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 106178555) has the molecular formula C7H11F2NO4 and a molecular weight of 211.16 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID106178555
Molecular FormulaC7H11F2NO4
Molecular Weight211.16 g/mol
Exact Mass211.07
IUPAC Name3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO4/c1-4(6(13)14)5(12)10-2-7(8,9)3-11/h4,11H,2-3H2,1H3,(H,10,12)(H,13,14)
InChIKeyKSJHNRKERXBTHR-UHFFFAOYSA-N
XLogP-0.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid (CID 106178555) is 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC(F)(F)CO.
What is the InChIKey of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is KSJHNRKERXBTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO4/c1-4(6(13)14)5(12)10-2-7(8,9)3-11/h4,11H,2-3H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 211.16 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 106178555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).