ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate

C28H30N2O3 — CID 70418372

IUPACethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C(N)=O)C(c2ccccc2)c2ccccc2N2CCCC2)cc1
InChIInChI=1S/C28H30N2O3/c1-2-33-28(32)22-16-14-21(15-17-22)26(27(29)31)25(20-10-4-3-5-11-20)23-12-6-7-13-24(23)30-18-8-9-19-30/h3-7,10-17,25-26H,2,8-9,18-19H2,1H3,(H2,29,31)
InChIKeyCKHDCWMOXQUQHO-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.86
Rot. Bonds8

About ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate

ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate (PubChem CID 70418372) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate
PubChem CID70418372
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nameethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C(N)=O)C(c2ccccc2)c2ccccc2N2CCCC2)cc1
InChIInChI=1S/C28H30N2O3/c1-2-33-28(32)22-16-14-21(15-17-22)26(27(29)31)25(20-10-4-3-5-11-20)23-12-6-7-13-24(23)30-18-8-9-19-30/h3-7,10-17,25-26H,2,8-9,18-19H2,1H3,(H2,29,31)
InChIKeyCKHDCWMOXQUQHO-UHFFFAOYSA-N
XLogP4.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-formyloxyethyl 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate (CID 70418372) is ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate is CCOC(=O)c1ccc(C(C(N)=O)C(c2ccccc2)c2ccccc2N2CCCC2)cc1.
What is the InChIKey of ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate?
The InChIKey is CKHDCWMOXQUQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-33-28(32)22-16-14-21(15-17-22)26(27(29)31)25(20-10-4-3-5-11-20)23-12-6-7-13-24(23)30-18-8-9-19-30/h3-7,10-17,25-26H,2,8-9,18-19H2,1H3,(H2,29,31).
What are the key properties of ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate?
ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate has a molecular weight of 442.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate is sourced from PubChem (CID 70418372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).