(1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol

C14H19NO3 — CID 11128696

IUPAC(1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
SMILESC=C[C@H]1[C@H](O)[C@H](O)[C@@H](C)[N@+]1([O-])Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-12-14(17)13(16)10(2)15(12,18)9-11-7-5-4-6-8-11/h3-8,10,12-14,16-17H,1,9H2,2H3/t10-,12+,13-,14+,15-/m1/s1
InChIKeyUHHMEFCHSGFDCS-MYBUGEPTSA-N
MW249.31 g/mol
LogP1.18
Rot. Bonds3

About (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol

(1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol (PubChem CID 11128696) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
PubChem CID11128696
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol
SMILESC=C[C@H]1[C@H](O)[C@H](O)[C@@H](C)[N@+]1([O-])Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-12-14(17)13(16)10(2)15(12,18)9-11-7-5-4-6-8-11/h3-8,10,12-14,16-17H,1,9H2,2H3/t10-,12+,13-,14+,15-/m1/s1
InChIKeyUHHMEFCHSGFDCS-MYBUGEPTSA-N
XLogP1.18
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The IUPAC name of (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol (CID 11128696) is (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol.
What is the SMILES notation for (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The canonical SMILES for (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol is C=C[C@H]1[C@H](O)[C@H](O)[C@@H](C)[N@+]1([O-])Cc1ccccc1.
What is the InChIKey of (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The InChIKey is UHHMEFCHSGFDCS-MYBUGEPTSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-12-14(17)13(16)10(2)15(12,18)9-11-7-5-4-6-8-11/h3-8,10,12-14,16-17H,1,9H2,2H3/t10-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol?
(1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol has a molecular weight of 249.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-1-benzyl-2-ethenyl-5-methyl-1-oxidopyrrolidin-1-ium-3,4-diol is sourced from PubChem (CID 11128696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).