2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate

C27H26F2N2O3 — CID 145462740

IUPAC2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCOC(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C27H26F2N2O3/c28-22-11-12-24(29)23(17-22)25(32)34-16-15-31-14-13-21(18-31)27(26(30)33,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21H,13-16,18H2,(H2,30,33)
InChIKeyCVNSENHISYQUEN-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.92
Rot. Bonds8

About 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate

2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate (PubChem CID 145462740) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate
PubChem CID145462740
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Name2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCOC(=O)c2cc(F)ccc2F)C1
InChIInChI=1S/C27H26F2N2O3/c28-22-11-12-24(29)23(17-22)25(32)34-16-15-31-14-13-21(18-31)27(26(30)33,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21H,13-16,18H2,(H2,30,33)
InChIKeyCVNSENHISYQUEN-UHFFFAOYSA-N
XLogP3.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate?
The IUPAC name of 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate (CID 145462740) is 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate.
What is the SMILES notation for 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate?
The canonical SMILES for 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCOC(=O)c2cc(F)ccc2F)C1.
What is the InChIKey of 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate?
The InChIKey is CVNSENHISYQUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c28-22-11-12-24(29)23(17-22)25(32)34-16-15-31-14-13-21(18-31)27(26(30)33,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21H,13-16,18H2,(H2,30,33).
What are the key properties of 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate?
2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate has a molecular weight of 464.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]ethyl 2,5-difluorobenzoate is sourced from PubChem (CID 145462740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).