(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol

C9H18FNO2 — CID 56653039

IUPAC(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCCCCN1C[C@H](O)[C@@H](F)[C@@H]1CO
InChIInChI=1S/C9H18FNO2/c1-2-3-4-11-5-8(13)9(10)7(11)6-12/h7-9,12-13H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyFNYQQCLSLWDHKH-CIUDSAMLSA-N
MW191.25 g/mol
LogP0.16
Rot. Bonds4

About (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol

(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 56653039) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID56653039
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Name(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCCCCN1C[C@H](O)[C@@H](F)[C@@H]1CO
InChIInChI=1S/C9H18FNO2/c1-2-3-4-11-5-8(13)9(10)7(11)6-12/h7-9,12-13H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyFNYQQCLSLWDHKH-CIUDSAMLSA-N
XLogP0.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 67670723
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
CID 173327207
(2S,3R,4R,5S)-1-butyl-2-(hydroxymethyl)-3-methylpiperidine-3,4,5-triol
CID 25009085
(2R,3R,4R,5S)-1-(2-hexoxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11952073
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
(2R,3R,4R,5S)-1-(cyclopentylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 161445653
1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 175678790
(2R,3R,4R,5S)-1-(1-deuteriobutyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 54367336

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol (CID 56653039) is (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol is CCCCN1C[C@H](O)[C@@H](F)[C@@H]1CO.
What is the InChIKey of (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is FNYQQCLSLWDHKH-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-2-3-4-11-5-8(13)9(10)7(11)6-12/h7-9,12-13H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol?
(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 191.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 56653039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).