2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride

C21H24ClNO2 — CID 6435779

IUPAC2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride
SMILESO=C(/C=C(/c1ccccc1)[NH+]1CCCC1)OCCc1ccccc1.[Cl-]
InChIInChI=1S/C21H23NO2.ClH/c23-21(24-16-13-18-9-3-1-4-10-18)17-20(22-14-7-8-15-22)19-11-5-2-6-12-19;/h1-6,9-12,17H,7-8,13-16H2;1H/b20-17-;
InChIKeyDTPSRTCQTFKFMX-BZHDPTRRSA-N
MW357.88 g/mol
LogP-0.50
Rot. Bonds6

About 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride

2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride (PubChem CID 6435779) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride.

Molecular Properties

Compound Name2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride
PubChem CID6435779
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride
SMILESO=C(/C=C(/c1ccccc1)[NH+]1CCCC1)OCCc1ccccc1.[Cl-]
InChIInChI=1S/C21H23NO2.ClH/c23-21(24-16-13-18-9-3-1-4-10-18)17-20(22-14-7-8-15-22)19-11-5-2-6-12-19;/h1-6,9-12,17H,7-8,13-16H2;1H/b20-17-;
InChIKeyDTPSRTCQTFKFMX-BZHDPTRRSA-N
XLogP-0.50
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride?
The IUPAC name of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride (CID 6435779) is 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride.
What is the SMILES notation for 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride?
The canonical SMILES for 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride is O=C(/C=C(/c1ccccc1)[NH+]1CCCC1)OCCc1ccccc1.[Cl-].
What is the InChIKey of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride?
The InChIKey is DTPSRTCQTFKFMX-BZHDPTRRSA-N. The full InChI is InChI=1S/C21H23NO2.ClH/c23-21(24-16-13-18-9-3-1-4-10-18)17-20(22-14-7-8-15-22)19-11-5-2-6-12-19;/h1-6,9-12,17H,7-8,13-16H2;1H/b20-17-;.
What are the key properties of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride?
2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride has a molecular weight of 357.88 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ium-1-ylprop-2-enoate chloride is sourced from PubChem (CID 6435779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).