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

C15H23NO3 — CID 52939605

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](CCCCc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C15H23NO3/c17-10-13-15(19)14(18)12(16-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-19H,4-5,8-10H2/t12-,13-,14-,15-/m0/s1
InChIKeyCATONQSSWBTCAE-AJNGGQMLSA-N
MW265.35 g/mol
LogP0.45
Rot. Bonds6

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

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol (PubChem CID 52939605) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol
PubChem CID52939605
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](CCCCc2ccccc2)[C@H](O)[C@H]1O
InChIInChI=1S/C15H23NO3/c17-10-13-15(19)14(18)12(16-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-19H,4-5,8-10H2/t12-,13-,14-,15-/m0/s1
InChIKeyCATONQSSWBTCAE-AJNGGQMLSA-N
XLogP0.45
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 50.45
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-(4-phenylbutyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol (CID 52939605) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol is OC[C@@H]1N[C@@H](CCCCc2ccccc2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol?
The InChIKey is CATONQSSWBTCAE-AJNGGQMLSA-N. The full InChI is InChI=1S/C15H23NO3/c17-10-13-15(19)14(18)12(16-13)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-19H,4-5,8-10H2/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-phenylbutyl)pyrrolidine-3,4-diol has a molecular weight of 265.35 g/mol, XLogP of 0.45, 6 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-(4-phenylbutyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52939605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).