(3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol

C12H14FNO2S — CID 131890127

IUPAC(3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@@H](O)[C@H](F)C2)c1
InChIInChI=1S/C12H14FNO2S/c13-11-6-14(7-12(11)16)5-10-4-9(8-17-10)2-1-3-15/h4,8,11-12,15-16H,3,5-7H2/t11-,12-/m1/s1
InChIKeyAIUUXDOIARKSEH-VXGBXAGGSA-N
MW255.31 g/mol
LogP0.61
Rot. Bonds2

About (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol

(3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 131890127) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
PubChem CID131890127
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name(3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESOCC#Cc1csc(CN2C[C@@H](O)[C@H](F)C2)c1
InChIInChI=1S/C12H14FNO2S/c13-11-6-14(7-12(11)16)5-10-4-9(8-17-10)2-1-3-15/h4,8,11-12,15-16H,3,5-7H2/t11-,12-/m1/s1
InChIKeyAIUUXDOIARKSEH-VXGBXAGGSA-N
XLogP0.61
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol (CID 131890127) is (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol is OCC#Cc1csc(CN2C[C@@H](O)[C@H](F)C2)c1.
What is the InChIKey of (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is AIUUXDOIARKSEH-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H14FNO2S/c13-11-6-14(7-12(11)16)5-10-4-9(8-17-10)2-1-3-15/h4,8,11-12,15-16H,3,5-7H2/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
(3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 255.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 131890127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).