(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid

C9H12FNO4 — CID 91381389

IUPAC(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
SMILESC=CC[C@]1(C(=O)O)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C9H12FNO4/c1-2-3-9(7(12)13)4-6(10)5-11(9)8(14)15/h2,6H,1,3-5H2,(H,12,13)(H,14,15)/t6-,9+/m0/s1
InChIKeyXNSWJNCBRLSADU-IMTBSYHQSA-N
MW217.20 g/mol
LogP1.11
Rot. Bonds3

About (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid

(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 91381389) has the molecular formula C9H12FNO4 and a molecular weight of 217.20 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
PubChem CID91381389
Molecular FormulaC9H12FNO4
Molecular Weight217.20 g/mol
Exact Mass217.08
IUPAC Name(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid
SMILESC=CC[C@]1(C(=O)O)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C9H12FNO4/c1-2-3-9(7(12)13)4-6(10)5-11(9)8(14)15/h2,6H,1,3-5H2,(H,12,13)(H,14,15)/t6-,9+/m0/s1
InChIKeyXNSWJNCBRLSADU-IMTBSYHQSA-N
XLogP1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid (CID 91381389) is (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid is C=CC[C@]1(C(=O)O)C[C@H](F)CN1C(=O)O.
What is the InChIKey of (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is XNSWJNCBRLSADU-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H12FNO4/c1-2-3-9(7(12)13)4-6(10)5-11(9)8(14)15/h2,6H,1,3-5H2,(H,12,13)(H,14,15)/t6-,9+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid?
(2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 217.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-2-prop-2-enylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91381389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).