(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol

C16H25NO3 — CID 118707314

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol
SMILESCc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H25NO3/c1-11-6-8-12(9-7-11)4-2-3-5-13-15(19)16(20)14(10-18)17-13/h6-9,13-20H,2-5,10H2,1H3/t13-,14-,15-,16-/m0/s1
InChIKeyAOTIJLLHMOIGTB-VGWMRTNUSA-N
MW279.38 g/mol
LogP0.76
Rot. Bonds6

About (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol (PubChem CID 118707314) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol
PubChem CID118707314
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol
SMILESCc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H25NO3/c1-11-6-8-12(9-7-11)4-2-3-5-13-15(19)16(20)14(10-18)17-13/h6-9,13-20H,2-5,10H2,1H3/t13-,14-,15-,16-/m0/s1
InChIKeyAOTIJLLHMOIGTB-VGWMRTNUSA-N
XLogP0.76
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.76
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-(4-methylphenyl)butyl]pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol (CID 118707314) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol is Cc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol?
The InChIKey is AOTIJLLHMOIGTB-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-6-8-12(9-7-11)4-2-3-5-13-15(19)16(20)14(10-18)17-13/h6-9,13-20H,2-5,10H2,1H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-[4-(4-methylphenyl)butyl]pyrrolidine-3,4-diol has a molecular weight of 279.38 g/mol, XLogP of 0.76, 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-(4-methylphenyl)butyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 118707314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).