(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol

C13H19NO3 — CID 79410528

IUPAC(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(CCCOc2ccccc2)C[C@@H]1O
InChIInChI=1S/C13H19NO3/c15-12-9-14(10-13(12)16)7-4-8-17-11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+
InChIKeyGTFUMFPOTIFFKF-BETUJISGSA-N
MW237.30 g/mol
LogP0.49
Rot. Bonds5

About (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol

(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol (PubChem CID 79410528) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
PubChem CID79410528
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
SMILESO[C@@H]1CN(CCCOc2ccccc2)C[C@@H]1O
InChIInChI=1S/C13H19NO3/c15-12-9-14(10-13(12)16)7-4-8-17-11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+
InChIKeyGTFUMFPOTIFFKF-BETUJISGSA-N
XLogP0.49
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
3-(3-phenoxypropyl)-3-azabicyclo[3.1.0]hexane
CID 91429210
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
4-methyl-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 103577059
(3S,4R)-4-(hydroxymethyl)-1-(4-phenoxybutyl)piperidin-3-ol
CID 155510034
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455
1-(3-phenoxypropyl)piperazine
CID 2760351
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265
(1S,5R)-3-(4-phenoxybutyl)-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
CID 154908285

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol (CID 79410528) is (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol is O[C@@H]1CN(CCCOc2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol?
The InChIKey is GTFUMFPOTIFFKF-BETUJISGSA-N. The full InChI is InChI=1S/C13H19NO3/c15-12-9-14(10-13(12)16)7-4-8-17-11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+.
What are the key properties of (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol?
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol has a molecular weight of 237.30 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 79410528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).