azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C12H15FN2O3 — CID 3042465

IUPACazanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.[NH4+]
InChIInChI=1S/C12H12FNO3.H3N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;/h1-4,10H,5-7H2,(H,16,17);1H3/t10-;/m0./s1
InChIKeyCMIDXYGDMCGKGM-PPHPATTJSA-N
MW254.26 g/mol
LogP0.44
Rot. Bonds3

About azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042465) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameazanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042465
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nameazanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.[NH4+]
InChIInChI=1S/C12H12FNO3.H3N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;/h1-4,10H,5-7H2,(H,16,17);1H3/t10-;/m0./s1
InChIKeyCMIDXYGDMCGKGM-PPHPATTJSA-N
XLogP0.44
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042465) is azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCC(=O)N1Cc1ccc(F)cc1.[NH4+].
What is the InChIKey of azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is CMIDXYGDMCGKGM-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12FNO3.H3N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;/h1-4,10H,5-7H2,(H,16,17);1H3/t10-;/m0./s1.
What are the key properties of azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 254.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).