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

C28H29F2N2O3+ — CID 66855119

IUPAC2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate
SMILESC[N@+]1(CCOC(=O)c2cc(F)ccc2F)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H28F2N2O3/c1-32(16-17-35-26(33)24-18-23(29)12-13-25(24)30)15-14-22(19-32)28(27(31)34,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22H,14-17,19H2,1H3,(H-,31,34)/p+1/t22?,32-/m1/s1
InChIKeyLNQKZKQZXSGZIK-PXTZCOGTSA-O
MW479.55 g/mol
LogP4.06
Rot. Bonds8

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

2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate (PubChem CID 66855119) has the molecular formula C28H29F2N2O3+ and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate.

Molecular Properties

Compound Name2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate
PubChem CID66855119
Molecular FormulaC28H29F2N2O3+
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate
SMILESC[N@+]1(CCOC(=O)c2cc(F)ccc2F)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H28F2N2O3/c1-32(16-17-35-26(33)24-18-23(29)12-13-25(24)30)15-14-22(19-32)28(27(31)34,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22H,14-17,19H2,1H3,(H-,31,34)/p+1/t22?,32-/m1/s1
InChIKeyLNQKZKQZXSGZIK-PXTZCOGTSA-O
XLogP4.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate?
The IUPAC name of 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate (CID 66855119) is 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate.
What is the SMILES notation for 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate?
The canonical SMILES for 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate is C[N@+]1(CCOC(=O)c2cc(F)ccc2F)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate?
The InChIKey is LNQKZKQZXSGZIK-PXTZCOGTSA-O. The full InChI is InChI=1S/C28H28F2N2O3/c1-32(16-17-35-26(33)24-18-23(29)12-13-25(24)30)15-14-22(19-32)28(27(31)34,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22H,14-17,19H2,1H3,(H-,31,34)/p+1/t22?,32-/m1/s1.
What are the key properties of 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate?
2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate has a molecular weight of 479.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-(2-amino-2-oxo-1,1-diphenylethyl)-1-methylpyrrolidin-1-ium-1-yl]ethyl 2,5-difluorobenzoate is sourced from PubChem (CID 66855119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).