diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate

C19H22F3NO5 — CID 155368748

IUPACdiethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1)C(=O)OCC
InChIInChI=1S/C19H22F3NO5/c1-3-27-18(25)11(19(26)28-4-2)8-15(24)14-7-10(9-23-14)16-12(20)5-6-13(21)17(16)22/h5-6,10-11,14,23H,3-4,7-9H2,1-2H3/t10-,14?/m0/s1
InChIKeyCXSJDWGVFFAKFM-XLLULAGJSA-N
MW401.38 g/mol
LogP2.25
Rot. Bonds8

About diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate

diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate (PubChem CID 155368748) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate
PubChem CID155368748
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Namediethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1)C(=O)OCC
InChIInChI=1S/C19H22F3NO5/c1-3-27-18(25)11(19(26)28-4-2)8-15(24)14-7-10(9-23-14)16-12(20)5-6-13(21)17(16)22/h5-6,10-11,14,23H,3-4,7-9H2,1-2H3/t10-,14?/m0/s1
InChIKeyCXSJDWGVFFAKFM-XLLULAGJSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate (CID 155368748) is diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate is CCOC(=O)C(CC(=O)C1C[C@H](c2c(F)ccc(F)c2F)CN1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate?
The InChIKey is CXSJDWGVFFAKFM-XLLULAGJSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-3-27-18(25)11(19(26)28-4-2)8-15(24)14-7-10(9-23-14)16-12(20)5-6-13(21)17(16)22/h5-6,10-11,14,23H,3-4,7-9H2,1-2H3/t10-,14?/m0/s1.
What are the key properties of diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate?
diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate has a molecular weight of 401.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate is sourced from PubChem (CID 155368748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).