methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate

C10H14FNO3 — CID 135043575

IUPACmethyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate
SMILESC=CC(F)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C10H14FNO3/c1-3-7(11)9(13)12-6-4-5-8(12)10(14)15-2/h3,7-8H,1,4-6H2,2H3/t7?,8-/m0/s1
InChIKeyUYTOVYNYCCYMNM-MQWKRIRWSA-N
MW215.22 g/mol
LogP0.67
Rot. Bonds3

About methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate (PubChem CID 135043575) has the molecular formula C10H14FNO3 and a molecular weight of 215.22 g/mol. Its IUPAC name is methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate
PubChem CID135043575
Molecular FormulaC10H14FNO3
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Namemethyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate
SMILESC=CC(F)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C10H14FNO3/c1-3-7(11)9(13)12-6-4-5-8(12)10(14)15-2/h3,7-8H,1,4-6H2,2H3/t7?,8-/m0/s1
InChIKeyUYTOVYNYCCYMNM-MQWKRIRWSA-N
XLogP0.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
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)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate (CID 135043575) is methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate is C=CC(F)C(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is UYTOVYNYCCYMNM-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H14FNO3/c1-3-7(11)9(13)12-6-4-5-8(12)10(14)15-2/h3,7-8H,1,4-6H2,2H3/t7?,8-/m0/s1.
What are the key properties of methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 215.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-fluorobut-3-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 135043575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).