(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid

C13H20FNO4 — CID 141111367

IUPAC(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-5-6-13(10(16)17)7-9(14)8-15(13)11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,16,17)/t9-,13+/m0/s1
InChIKeyWYHBSSVHWRWODO-TVQRCGJNSA-N
MW273.30 g/mol
LogP2.36
Rot. Bonds3

About (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid

(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid (PubChem CID 141111367) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
PubChem CID141111367
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-5-6-13(10(16)17)7-9(14)8-15(13)11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,16,17)/t9-,13+/m0/s1
InChIKeyWYHBSSVHWRWODO-TVQRCGJNSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid (CID 141111367) is (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid is C=CC[C@]1(C(=O)O)C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
The InChIKey is WYHBSSVHWRWODO-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-5-6-13(10(16)17)7-9(14)8-15(13)11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,16,17)/t9-,13+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid?
(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).