(2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide

C9H15FN2O — CID 131241369

IUPAC(2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC/C=C/CN1C[C@H](F)C[C@H]1C(N)=O
InChIInChI=1S/C9H15FN2O/c1-2-3-4-12-6-7(10)5-8(12)9(11)13/h2-3,7-8H,4-6H2,1H3,(H2,11,13)/b3-2+/t7-,8+/m1/s1
InChIKeyIURFAOYESCJTBC-TZIBCRCASA-N
MW186.23 g/mol
LogP0.46
Rot. Bonds3

About (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 131241369) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID131241369
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name(2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide
SMILESC/C=C/CN1C[C@H](F)C[C@H]1C(N)=O
InChIInChI=1S/C9H15FN2O/c1-2-3-4-12-6-7(10)5-8(12)9(11)13/h2-3,7-8H,4-6H2,1H3,(H2,11,13)/b3-2+/t7-,8+/m1/s1
InChIKeyIURFAOYESCJTBC-TZIBCRCASA-N
XLogP0.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
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 (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide (CID 131241369) is (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide is C/C=C/CN1C[C@H](F)C[C@H]1C(N)=O.
What is the InChIKey of (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IURFAOYESCJTBC-TZIBCRCASA-N. The full InChI is InChI=1S/C9H15FN2O/c1-2-3-4-12-6-7(10)5-8(12)9(11)13/h2-3,7-8H,4-6H2,1H3,(H2,11,13)/b3-2+/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 186.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(E)-but-2-enyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 131241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).