(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde

C11H18FNO2 — CID 130192343

IUPAC(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde
SMILESCC1[C@@H](C=O)N(C(=O)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H18FNO2/c1-7-8(12)5-13(9(7)6-14)10(15)11(2,3)4/h6-9H,5H2,1-4H3/t7?,8-,9+/m0/s1
InChIKeyPIWCJAGMPLGQNG-SXNZSPLWSA-N
MW215.27 g/mol
LogP1.42
Rot. Bonds1

About (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde

(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 130192343) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde
PubChem CID130192343
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Name(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde
SMILESCC1[C@@H](C=O)N(C(=O)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C11H18FNO2/c1-7-8(12)5-13(9(7)6-14)10(15)11(2,3)4/h6-9H,5H2,1-4H3/t7?,8-,9+/m0/s1
InChIKeyPIWCJAGMPLGQNG-SXNZSPLWSA-N
XLogP1.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde (CID 130192343) is (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde is CC1[C@@H](C=O)N(C(=O)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is PIWCJAGMPLGQNG-SXNZSPLWSA-N. The full InChI is InChI=1S/C11H18FNO2/c1-7-8(12)5-13(9(7)6-14)10(15)11(2,3)4/h6-9H,5H2,1-4H3/t7?,8-,9+/m0/s1.
What are the key properties of (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde?
(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 215.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 130192343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).