3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one

C19H21F2N2O2P — CID 139451005

IUPAC3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one
SMILESCC1CC(N)C(=O)N1c1ccc(-c2ccccc2P(C)(C)=O)c(F)c1F
InChIInChI=1S/C19H21F2N2O2P/c1-11-10-14(22)19(24)23(11)15-9-8-13(17(20)18(15)21)12-6-4-5-7-16(12)26(2,3)25/h4-9,11,14H,10,22H2,1-3H3
InChIKeyHFQNVGCTXYNZMI-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.33
Rot. Bonds3

About 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one

3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one (PubChem CID 139451005) has the molecular formula C19H21F2N2O2P and a molecular weight of 378.36 g/mol. Its IUPAC name is 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one
PubChem CID139451005
Molecular FormulaC19H21F2N2O2P
Molecular Weight378.36 g/mol
Exact Mass378.13
IUPAC Name3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one
SMILESCC1CC(N)C(=O)N1c1ccc(-c2ccccc2P(C)(C)=O)c(F)c1F
InChIInChI=1S/C19H21F2N2O2P/c1-11-10-14(22)19(24)23(11)15-9-8-13(17(20)18(15)21)12-6-4-5-7-16(12)26(2,3)25/h4-9,11,14H,10,22H2,1-3H3
InChIKeyHFQNVGCTXYNZMI-UHFFFAOYSA-N
XLogP3.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10676431, Example 25
CID 139450967
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Prolinamide
CID 445368
3-[(4-Fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 2877115
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
CID 445370
N-(Trifluoroacetyl)-L-Phenylalanyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 5497044
Phenylalanine derived inhibitor, 10
CID 23647700
Phenylalanine derived inhibitor, 11
CID 23647702
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)phenyl]-3-oxopropan-2-aminium
CID 23647708
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710
(2S,3S)-3-{4-[1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridin-3-yl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895733

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one (CID 139451005) is 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one is CC1CC(N)C(=O)N1c1ccc(-c2ccccc2P(C)(C)=O)c(F)c1F.
What is the InChIKey of 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one?
The InChIKey is HFQNVGCTXYNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N2O2P/c1-11-10-14(22)19(24)23(11)15-9-8-13(17(20)18(15)21)12-6-4-5-7-16(12)26(2,3)25/h4-9,11,14H,10,22H2,1-3H3.
What are the key properties of 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one?
3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one has a molecular weight of 378.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 139451005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).