4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid

C7H11F2NO4 — CID 106167933

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO4/c8-7(9,4-11)3-10-5(12)1-2-6(13)14/h11H,1-4H2,(H,10,12)(H,13,14)
InChIKeyMIMUFTZINJVIAL-UHFFFAOYSA-N
MW211.16 g/mol
LogP-0.41
Rot. Bonds6

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid

4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 106167933) has the molecular formula C7H11F2NO4 and a molecular weight of 211.16 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid
PubChem CID106167933
Molecular FormulaC7H11F2NO4
Molecular Weight211.16 g/mol
Exact Mass211.07
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC(F)(F)CO
InChIInChI=1S/C7H11F2NO4/c8-7(9,4-11)3-10-5(12)1-2-6(13)14/h11H,1-4H2,(H,10,12)(H,13,14)
InChIKeyMIMUFTZINJVIAL-UHFFFAOYSA-N
XLogP-0.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid (CID 106167933) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCC(F)(F)CO.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid?
The InChIKey is MIMUFTZINJVIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO4/c8-7(9,4-11)3-10-5(12)1-2-6(13)14/h11H,1-4H2,(H,10,12)(H,13,14).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid has a molecular weight of 211.16 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 106167933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).