(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol

C14H29NO3 — CID 52939735

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol
SMILESCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-11-13(17)14(18)12(10-16)15-11/h11-18H,2-10H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyDRNPXCOTCYRPEY-XUXIUFHCSA-N
MW259.39 g/mol
LogP1.18
Rot. Bonds9

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

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol (PubChem CID 52939735) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol
PubChem CID52939735
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol
SMILESCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-11-13(17)14(18)12(10-16)15-11/h11-18H,2-10H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyDRNPXCOTCYRPEY-XUXIUFHCSA-N
XLogP1.18
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol (CID 52939735) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol is CCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol?
The InChIKey is DRNPXCOTCYRPEY-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-11-13(17)14(18)12(10-16)15-11/h11-18H,2-10H2,1H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol has a molecular weight of 259.39 g/mol, XLogP of 1.18, 9 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-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol is sourced from PubChem (CID 52939735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).