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

C15H21F2NO3 — CID 118707316

IUPAC(2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C15H21F2NO3/c16-10-5-9(6-11(17)7-10)3-1-2-4-12-14(20)15(21)13(8-19)18-12/h5-7,12-15,18-21H,1-4,8H2/t12-,13-,14-,15-/m0/s1
InChIKeyGZHGGBXCNHLRJN-AJNGGQMLSA-N
MW301.33 g/mol
LogP0.73
Rot. Bonds6

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

(2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 118707316) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID118707316
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name(2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C15H21F2NO3/c16-10-5-9(6-11(17)7-10)3-1-2-4-12-14(20)15(21)13(8-19)18-12/h5-7,12-15,18-21H,1-4,8H2/t12-,13-,14-,15-/m0/s1
InChIKeyGZHGGBXCNHLRJN-AJNGGQMLSA-N
XLogP0.73
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.73
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-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 118707316) is (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is GZHGGBXCNHLRJN-AJNGGQMLSA-N. The full InChI is InChI=1S/C15H21F2NO3/c16-10-5-9(6-11(17)7-10)3-1-2-4-12-14(20)15(21)13(8-19)18-12/h5-7,12-15,18-21H,1-4,8H2/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 301.33 g/mol, XLogP of 0.73, 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-[4-(3,5-difluorophenyl)butyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 118707316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).