(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid

C11H19FO4 — CID 154002066

IUPAC(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
SMILESCC(C)(F)C[C@@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FO4/c1-10(2,3)16-9(15)7(8(13)14)6-11(4,5)12/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyXPMUPIUKPKVAGC-ZETCQYMHSA-N
MW234.27 g/mol
LogP2.17
Rot. Bonds4

About (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid (PubChem CID 154002066) has the molecular formula C11H19FO4 and a molecular weight of 234.27 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
PubChem CID154002066
Molecular FormulaC11H19FO4
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Name(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
SMILESCC(C)(F)C[C@@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19FO4/c1-10(2,3)16-9(15)7(8(13)14)6-11(4,5)12/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyXPMUPIUKPKVAGC-ZETCQYMHSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid (CID 154002066) is (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid is CC(C)(F)C[C@@H](C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The InChIKey is XPMUPIUKPKVAGC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19FO4/c1-10(2,3)16-9(15)7(8(13)14)6-11(4,5)12/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid has a molecular weight of 234.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid is sourced from PubChem (CID 154002066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).