3-(carboxyamino)-3-fluoropropanoic acid

C4H6FNO4 — CID 54011085

IUPAC3-(carboxyamino)-3-fluoropropanoic acid
SMILESO=C(O)CC(F)NC(=O)O
InChIInChI=1S/C4H6FNO4/c5-2(1-3(7)8)6-4(9)10/h2,6H,1H2,(H,7,8)(H,9,10)
InChIKeyKSJYMZDVFZNHKN-UHFFFAOYSA-N
MW151.09 g/mol
LogP0.02
Rot. Bonds3

About 3-(carboxyamino)-3-fluoropropanoic acid

3-(carboxyamino)-3-fluoropropanoic acid (PubChem CID 54011085) has the molecular formula C4H6FNO4 and a molecular weight of 151.09 g/mol. Its IUPAC name is 3-(carboxyamino)-3-fluoropropanoic acid.

Molecular Properties

Compound Name3-(carboxyamino)-3-fluoropropanoic acid
PubChem CID54011085
Molecular FormulaC4H6FNO4
Molecular Weight151.09 g/mol
Exact Mass151.03
IUPAC Name3-(carboxyamino)-3-fluoropropanoic acid
SMILESO=C(O)CC(F)NC(=O)O
InChIInChI=1S/C4H6FNO4/c5-2(1-3(7)8)6-4(9)10/h2,6H,1H2,(H,7,8)(H,9,10)
InChIKeyKSJYMZDVFZNHKN-UHFFFAOYSA-N
XLogP0.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.09
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxyamino)-3-fluoropropanoic acid?
The IUPAC name of 3-(carboxyamino)-3-fluoropropanoic acid (CID 54011085) is 3-(carboxyamino)-3-fluoropropanoic acid.
What is the SMILES notation for 3-(carboxyamino)-3-fluoropropanoic acid?
The canonical SMILES for 3-(carboxyamino)-3-fluoropropanoic acid is O=C(O)CC(F)NC(=O)O.
What is the InChIKey of 3-(carboxyamino)-3-fluoropropanoic acid?
The InChIKey is KSJYMZDVFZNHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO4/c5-2(1-3(7)8)6-4(9)10/h2,6H,1H2,(H,7,8)(H,9,10).
What are the key properties of 3-(carboxyamino)-3-fluoropropanoic acid?
3-(carboxyamino)-3-fluoropropanoic acid has a molecular weight of 151.09 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxyamino)-3-fluoropropanoic acid is sourced from PubChem (CID 54011085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).