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

C21H23NO2 — CID 6857999

IUPAC2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
SMILESO=C(/C=C(/c1ccccc1)N1CCCC1)OCCc1ccccc1
InChIInChI=1S/C21H23NO2/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/b20-17-
InChIKeyKLVNXQLUPOISOT-JZJYNLBNSA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds6

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

2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 6857999) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID6857999
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
SMILESO=C(/C=C(/c1ccccc1)N1CCCC1)OCCc1ccccc1
InChIInChI=1S/C21H23NO2/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/b20-17-
InChIKeyKLVNXQLUPOISOT-JZJYNLBNSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ylprop-2-enoate?
The IUPAC name of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate (CID 6857999) is 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate is O=C(/C=C(/c1ccccc1)N1CCCC1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is KLVNXQLUPOISOT-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H23NO2/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/b20-17-.
What are the key properties of 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (Z)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 6857999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).