(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium

C14H18N+ — CID 134853807

IUPAC(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
SMILESC[C@@H]1CCC/[N+]1=C\C=C\c1ccccc1
InChIInChI=1S/C14H18N/c1-13-7-5-11-15(13)12-6-10-14-8-3-2-4-9-14/h2-4,6,8-10,12-13H,5,7,11H2,1H3/q+1/b10-6+,15-12+/t13-/m1/s1
InChIKeyRSCPFHASRPSHFE-FIUAJTDMSA-N
MW200.31 g/mol
LogP2.97
Rot. Bonds2

About (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium

(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium (PubChem CID 134853807) has the molecular formula C14H18N+ and a molecular weight of 200.31 g/mol. Its IUPAC name is (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium.

Molecular Properties

Compound Name(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
PubChem CID134853807
Molecular FormulaC14H18N+
Molecular Weight200.31 g/mol
Exact Mass200.14
IUPAC Name(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium
SMILESC[C@@H]1CCC/[N+]1=C\C=C\c1ccccc1
InChIInChI=1S/C14H18N/c1-13-7-5-11-15(13)12-6-10-14-8-3-2-4-9-14/h2-4,6,8-10,12-13H,5,7,11H2,1H3/q+1/b10-6+,15-12+/t13-/m1/s1
InChIKeyRSCPFHASRPSHFE-FIUAJTDMSA-N
XLogP2.97
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The IUPAC name of (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium (CID 134853807) is (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium.
What is the SMILES notation for (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The canonical SMILES for (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium is C[C@@H]1CCC/[N+]1=C\C=C\c1ccccc1.
What is the InChIKey of (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
The InChIKey is RSCPFHASRPSHFE-FIUAJTDMSA-N. The full InChI is InChI=1S/C14H18N/c1-13-7-5-11-15(13)12-6-10-14-8-3-2-4-9-14/h2-4,6,8-10,12-13H,5,7,11H2,1H3/q+1/b10-6+,15-12+/t13-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium?
(2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium has a molecular weight of 200.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium is sourced from PubChem (CID 134853807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).