ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate

C17H22FNO3 — CID 57026961

IUPACethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-4-22-17(21)16-14(11(2)3)9-15(20)19(16)10-12-5-7-13(18)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyWTHADAWFTPFENR-ZBFHGGJFSA-N
MW307.37 g/mol
LogP2.76
Rot. Bonds5

About ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate

ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 57026961) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID57026961
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nameethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)C)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-4-22-17(21)16-14(11(2)3)9-15(20)19(16)10-12-5-7-13(18)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3/t14-,16+/m1/s1
InChIKeyWTHADAWFTPFENR-ZBFHGGJFSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate (CID 57026961) is ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)C)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is WTHADAWFTPFENR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-4-22-17(21)16-14(11(2)3)9-15(20)19(16)10-12-5-7-13(18)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate?
ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57026961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).