ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C17H22FNO3 — CID 68862420

IUPACethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)N([C@H](C)c2ccccc2)C[C@@H]1CF
InChIInChI=1S/C17H22FNO3/c1-4-22-16(21)17(3)14(10-18)11-19(15(17)20)12(2)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t12-,14+,17-/m1/s1
InChIKeyHEMANVYIKNVGAU-HACGYAERSA-N
MW307.37 g/mol
LogP2.74
Rot. Bonds5

About ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 68862420) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID68862420
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nameethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)N([C@H](C)c2ccccc2)C[C@@H]1CF
InChIInChI=1S/C17H22FNO3/c1-4-22-16(21)17(3)14(10-18)11-19(15(17)20)12(2)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t12-,14+,17-/m1/s1
InChIKeyHEMANVYIKNVGAU-HACGYAERSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 68862420) is ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(C)C(=O)N([C@H](C)c2ccccc2)C[C@@H]1CF.
What is the InChIKey of ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is HEMANVYIKNVGAU-HACGYAERSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-4-22-16(21)17(3)14(10-18)11-19(15(17)20)12(2)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t12-,14+,17-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(fluoromethyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 68862420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).