(2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol

C12H25NO3 — CID 57392307

IUPAC(2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C12H25NO3/c1-2-3-4-5-6-7-16-9-10-12(15)11(14)8-13-10/h10-15H,2-9H2,1H3/t10-,11+,12-/m1/s1
InChIKeyLOJKZVRSSDRSPP-GRYCIOLGSA-N
MW231.34 g/mol
LogP0.67
Rot. Bonds8

About (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol

(2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol (PubChem CID 57392307) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol
PubChem CID57392307
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O
InChIInChI=1S/C12H25NO3/c1-2-3-4-5-6-7-16-9-10-12(15)11(14)8-13-10/h10-15H,2-9H2,1H3/t10-,11+,12-/m1/s1
InChIKeyLOJKZVRSSDRSPP-GRYCIOLGSA-N
XLogP0.67
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol 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,4S,5R)-2-(Hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 12085983
2,5-Dideoxy-2,5-Imino-D-Fucitol
CID 21129912
(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52939731
(2r,3s,4r,5s)-2-(Hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 21635671
(2R,3R,4R,5R)-2-(Hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 10057640
(2R,3S,4R)-2-((R)-1-Hydroxyethyl)pyrrolidine-3,4-diol
CID 483390
(2S,3S,4S,5S)-2-ethyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44227582
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-propylpyrrolidine-3,4-diol
CID 44227583
(2S,3S,4S,5S)-2-butyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44227584
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol
CID 51003570
(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52939606
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-pentylpyrrolidine-3,4-diol
CID 52939732

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol (CID 57392307) is (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol is CCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol?
The InChIKey is LOJKZVRSSDRSPP-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-16-9-10-12(15)11(14)8-13-10/h10-15H,2-9H2,1H3/t10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol has a molecular weight of 231.34 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(heptoxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 57392307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).