(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid

C7H12FNO3 — CID 139295835

IUPAC(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid
SMILESCC(F)NC(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C7H12FNO3/c1-4(7(11)12)3-6(10)9-5(2)8/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5?/m1/s1
InChIKeyLGOAEFGRTFIVCB-CNZKWPKMSA-N
MW177.17 g/mol
LogP0.53
Rot. Bonds4

About (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid

(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid (PubChem CID 139295835) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid
PubChem CID139295835
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid
SMILESCC(F)NC(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C7H12FNO3/c1-4(7(11)12)3-6(10)9-5(2)8/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5?/m1/s1
InChIKeyLGOAEFGRTFIVCB-CNZKWPKMSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 50.53
H-Bond Donors ≤ 52
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 (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid (CID 139295835) is (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid is CC(F)NC(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid?
The InChIKey is LGOAEFGRTFIVCB-CNZKWPKMSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-4(7(11)12)3-6(10)9-5(2)8/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5?/m1/s1.
What are the key properties of (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid?
(2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid has a molecular weight of 177.17 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-fluoroethylamino)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139295835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).