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

C13H20FNO4 — CID 18446445

IUPAC(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CCC1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20FNO4/c1-5-6-13(14)7-9(10(16)17)15(8-13)11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,16,17)/t9-,13?/m0/s1
InChIKeyUROQDYXVTIRXBL-LLTODGECSA-N
MW273.30 g/mol
LogP2.36
Rot. Bonds3

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

(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid (PubChem CID 18446445) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
PubChem CID18446445
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CCC1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20FNO4/c1-5-6-13(14)7-9(10(16)17)15(8-13)11(18)19-12(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,16,17)/t9-,13?/m0/s1
InChIKeyUROQDYXVTIRXBL-LLTODGECSA-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'}

Analyze (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic 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-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid (CID 18446445) is (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid is C=CCC1(F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
The InChIKey is UROQDYXVTIRXBL-LLTODGECSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-5-6-13(14)7-9(10(16)17)15(8-13)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 (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid?
(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-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 (2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18446445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).