(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol

C13H14FNOS — CID 131902886

IUPAC(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2csc3ccccc23)C[C@H]1F
InChIInChI=1S/C13H14FNOS/c14-11-6-15(7-12(11)16)5-9-8-17-13-4-2-1-3-10(9)13/h1-4,8,11-12,16H,5-7H2/t11-,12-/m1/s1
InChIKeyIUZZYAZOZXBAOQ-VXGBXAGGSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds2

About (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol

(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol (PubChem CID 131902886) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol
PubChem CID131902886
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2csc3ccccc23)C[C@H]1F
InChIInChI=1S/C13H14FNOS/c14-11-6-15(7-12(11)16)5-9-8-17-13-4-2-1-3-10(9)13/h1-4,8,11-12,16H,5-7H2/t11-,12-/m1/s1
InChIKeyIUZZYAZOZXBAOQ-VXGBXAGGSA-N
XLogP2.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol (CID 131902886) is (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol is O[C@@H]1CN(Cc2csc3ccccc23)C[C@H]1F.
What is the InChIKey of (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol?
The InChIKey is IUZZYAZOZXBAOQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H14FNOS/c14-11-6-15(7-12(11)16)5-9-8-17-13-4-2-1-3-10(9)13/h1-4,8,11-12,16H,5-7H2/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol?
(3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol has a molecular weight of 251.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1-benzothiophen-3-ylmethyl)-4-fluoropyrrolidin-3-ol is sourced from PubChem (CID 131902886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).