(2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine

C9H16FN — CID 89494790

IUPAC(2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine
SMILESC=C(C(C)C)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H16FN/c1-6(2)7(3)9-4-8(10)5-11-9/h6,8-9,11H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyCXCLYJWYEGJJJX-IUCAKERBSA-N
MW157.23 g/mol
LogP1.90
Rot. Bonds2

About (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine

(2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine (PubChem CID 89494790) has the molecular formula C9H16FN and a molecular weight of 157.23 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine
PubChem CID89494790
Molecular FormulaC9H16FN
Molecular Weight157.23 g/mol
Exact Mass157.13
IUPAC Name(2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine
SMILESC=C(C(C)C)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H16FN/c1-6(2)7(3)9-4-8(10)5-11-9/h6,8-9,11H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyCXCLYJWYEGJJJX-IUCAKERBSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine?
The IUPAC name of (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine (CID 89494790) is (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine.
What is the SMILES notation for (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine?
The canonical SMILES for (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine is C=C(C(C)C)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine?
The InChIKey is CXCLYJWYEGJJJX-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16FN/c1-6(2)7(3)9-4-8(10)5-11-9/h6,8-9,11H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine?
(2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine has a molecular weight of 157.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-(3-methylbut-1-en-2-yl)pyrrolidine is sourced from PubChem (CID 89494790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).