(2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol

C7H14FNO3 — CID 56653751

IUPAC(2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](F)[C@H]1O
InChIInChI=1S/C7H14FNO3/c1-3(11)6-7(12)5(8)4(2-10)9-6/h3-7,9-12H,2H2,1H3/t3-,4+,5+,6+,7-/m1/s1
InChIKeyUABAIOIZJQWBMQ-PFCGLBSHSA-N
MW179.19 g/mol
LogP-1.60
Rot. Bonds2

About (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol

(2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 56653751) has the molecular formula C7H14FNO3 and a molecular weight of 179.19 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID56653751
Molecular FormulaC7H14FNO3
Molecular Weight179.19 g/mol
Exact Mass179.10
IUPAC Name(2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](F)[C@H]1O
InChIInChI=1S/C7H14FNO3/c1-3(11)6-7(12)5(8)4(2-10)9-6/h3-7,9-12H,2H2,1H3/t3-,4+,5+,6+,7-/m1/s1
InChIKeyUABAIOIZJQWBMQ-PFCGLBSHSA-N
XLogP-1.60
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol (CID 56653751) is (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol is C[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](F)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is UABAIOIZJQWBMQ-PFCGLBSHSA-N. The full InChI is InChI=1S/C7H14FNO3/c1-3(11)6-7(12)5(8)4(2-10)9-6/h3-7,9-12H,2H2,1H3/t3-,4+,5+,6+,7-/m1/s1.
What are the key properties of (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
(2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 179.19 g/mol, XLogP of -1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4-fluoro-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 56653751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).