methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate

C9H14FNO2 — CID 86592867

IUPACmethyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC1(F)CN[C@H](C(=O)OC)C1
InChIInChI=1S/C9H14FNO2/c1-3-4-9(10)5-7(11-6-9)8(12)13-2/h3,7,11H,1,4-6H2,2H3/t7-,9?/m0/s1
InChIKeyNIVKLPHXJAFEHL-JAVCKPHESA-N
MW187.21 g/mol
LogP0.81
Rot. Bonds3

About methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate

methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 86592867) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID86592867
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Namemethyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC1(F)CN[C@H](C(=O)OC)C1
InChIInChI=1S/C9H14FNO2/c1-3-4-9(10)5-7(11-6-9)8(12)13-2/h3,7,11H,1,4-6H2,2H3/t7-,9?/m0/s1
InChIKeyNIVKLPHXJAFEHL-JAVCKPHESA-N
XLogP0.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.81
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 methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate (CID 86592867) is methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate is C=CCC1(F)CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is NIVKLPHXJAFEHL-JAVCKPHESA-N. The full InChI is InChI=1S/C9H14FNO2/c1-3-4-9(10)5-7(11-6-9)8(12)13-2/h3,7,11H,1,4-6H2,2H3/t7-,9?/m0/s1.
What are the key properties of methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 187.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86592867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).