1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate

C22H30FNO7 — CID 169198191

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(COCC(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FNO7/c1-5-29-19(26)17-11-22(23,14-24(17)20(27)31-21(2,3)4)15-28-13-18(25)30-12-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3/t17-,22+/m0/s1
InChIKeyLAXGYWQOSFUMOW-HTAPYJJXSA-N
MW439.48 g/mol
LogP3.03
Rot. Bonds8

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 169198191) has the molecular formula C22H30FNO7 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID169198191
Molecular FormulaC22H30FNO7
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](F)(COCC(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30FNO7/c1-5-29-19(26)17-11-22(23,14-24(17)20(27)31-21(2,3)4)15-28-13-18(25)30-12-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3/t17-,22+/m0/s1
InChIKeyLAXGYWQOSFUMOW-HTAPYJJXSA-N
XLogP3.03
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate (CID 169198191) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@](F)(COCC(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LAXGYWQOSFUMOW-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H30FNO7/c1-5-29-19(26)17-11-22(23,14-24(17)20(27)31-21(2,3)4)15-28-13-18(25)30-12-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3/t17-,22+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 439.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-[(2-oxo-2-phenylmethoxyethoxy)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).