[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol

C9H16FNO — CID 131237782

IUPAC[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol
SMILESC/C=C/CN1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C9H16FNO/c1-2-3-4-11-6-8(10)5-9(11)7-12/h2-3,8-9,12H,4-7H2,1H3/b3-2+/t8-,9-/m0/s1
InChIKeyIFSMPFRDIKXACL-JKRGSOBMSA-N
MW173.23 g/mol
LogP0.97
Rot. Bonds3

About [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 131237782) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol
PubChem CID131237782
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol
SMILESC/C=C/CN1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C9H16FNO/c1-2-3-4-11-6-8(10)5-9(11)7-12/h2-3,8-9,12H,4-7H2,1H3/b3-2+/t8-,9-/m0/s1
InChIKeyIFSMPFRDIKXACL-JKRGSOBMSA-N
XLogP0.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-Fluoro-1-propan-2-ylpyrrolidin-2-yl)methanol
CID 126997673
[(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methanol
CID 130757224
((2S,4R)-4-Fluoro-1-isopropylpyrrolidin-2-yl)methanol
CID 154644053
[(2R,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methanol
CID 170763616
[(2R,4S)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methanol
CID 177295172
(1-Allyl-pyrrolidin-2-yl)-methanol
CID 21851959
[(2S,4S)-4-fluoro-1-propylpyrrolidin-2-yl]methanol
CID 130619162
[4-Fluoro-1-(2-methylprop-2-enyl)pyrrolidin-2-yl]methanol
CID 130657363
(4-Fluoro-1-propylpyrrolidin-2-yl)methanol
CID 130668577
[1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol
CID 131233870
[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methanol
CID 14729394
[(2S)-1-but-3-enylpyrrolidin-2-yl]methanol
CID 15785190

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol (CID 131237782) is [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol is C/C=C/CN1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is IFSMPFRDIKXACL-JKRGSOBMSA-N. The full InChI is InChI=1S/C9H16FNO/c1-2-3-4-11-6-8(10)5-9(11)7-12/h2-3,8-9,12H,4-7H2,1H3/b3-2+/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 173.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(E)-but-2-enyl]-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 131237782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).