tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

C15H18FNO3 — CID 162415957

IUPACtert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(=O)C[C@H]1c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-15(2,3)20-14(19)13-10(8-12(18)17-13)9-6-4-5-7-11(9)16/h4-7,10,13H,8H2,1-3H3,(H,17,18)/t10-,13?/m0/s1
InChIKeyYWGJMYHCIKCNDQ-NKUHCKNESA-N
MW279.31 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 162415957) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID162415957
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nametert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(=O)C[C@H]1c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-15(2,3)20-14(19)13-10(8-12(18)17-13)9-6-4-5-7-11(9)16/h4-7,10,13H,8H2,1-3H3,(H,17,18)/t10-,13?/m0/s1
InChIKeyYWGJMYHCIKCNDQ-NKUHCKNESA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 5307343
Acetyl-L-phenylalanine ethyl ester
CID 94229
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Ethyl 5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 3146745
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-fluoro-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10708836
(3R)-5-Oxo-3-phenyl-L-proline
CID 12968918
ethyl (2S,3S)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 714911
Methyl N-acetyl-4-fluorophenylalaninate
CID 13876099
Ctk0I7270
CID 10750750
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate hydrochloride
CID 163226062
[(2R)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680447
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 162415957) is tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1NC(=O)C[C@H]1c1ccccc1F.
What is the InChIKey of tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YWGJMYHCIKCNDQ-NKUHCKNESA-N. The full InChI is InChI=1S/C15H18FNO3/c1-15(2,3)20-14(19)13-10(8-12(18)17-13)9-6-4-5-7-11(9)16/h4-7,10,13H,8H2,1-3H3,(H,17,18)/t10-,13?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 162415957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).