(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol

C12H25NO3 — CID 52939731

IUPAC(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO3/c1-2-3-4-5-6-7-9-11(15)12(16)10(8-14)13-9/h9-16H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyZHCDSIQDIBIMCV-BJDJZHNGSA-N
MW231.34 g/mol
LogP0.40
Rot. Bonds7

About (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52939731) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52939731
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C12H25NO3/c1-2-3-4-5-6-7-9-11(15)12(16)10(8-14)13-9/h9-16H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1
InChIKeyZHCDSIQDIBIMCV-BJDJZHNGSA-N
XLogP0.40
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)-
CID 446222
2,5-Dideoxy-2,5-Imino-D-Mannitol
CID 124702
1,4-Dideoxy-1,4-imino-d-arabinitol
CID 451991
(2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 127716
2,5-Dideoxy-2,5-Imino-D-Glucitol
CID 11073745
2,5-dideoxy-2,5-imino-D-altritol
CID 10261406
2-(Hydroxymethyl)pyrrolidine-3,4-diol
CID 1335
2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol
CID 10374978
2,5-dideoxy-2,5-imino-dl-glycero-D-manno-heptitol
CID 13005892
(2S,3S,4S,5R)-2-(Hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 12085983
2,5-Dideoxy-2,5-Imino-D-Fucitol
CID 21129912
Dideoxy-Imino-Lyxitol
CID 9882222

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52939731) is (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol is CCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is ZHCDSIQDIBIMCV-BJDJZHNGSA-N. The full InChI is InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-9-11(15)12(16)10(8-14)13-9/h9-16H,2-8H2,1H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 231.34 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).