1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid

C12H11F2NO3 — CID 166541487

IUPAC1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H11F2NO3/c1-12(11(17)18)5-10(16)15(6-12)9-3-7(13)2-8(14)4-9/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyCBVPZFJVQNBJNL-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.79
Rot. Bonds2

About 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid

1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 166541487) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID166541487
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H11F2NO3/c1-12(11(17)18)5-10(16)15(6-12)9-3-7(13)2-8(14)4-9/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyCBVPZFJVQNBJNL-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-N-[[2-[ethyl(methyl)amino]-4-pyridinyl]methyl]-3-methyl-5-oxopyrrolidine-3-carboxamide
CID 166541706
methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate
CID 166541715
4-(4-fluorophenyl)-2-methyl-5-oxomorpholine-2-carboxylic acid
CID 115068187
1-(3,5-difluorophenyl)pyrrolidine-2,4-dione
CID 79515218
1-(3,5-difluorophenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906470
acetic acid;1,3,5-trifluorobenzene
CID 162178148
6,8-difluoro-1,4-dimethyl-2-oxo-3H-quinoline-4-carboxylic acid
CID 53276054
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
3-[3-(3,5-difluorophenyl)-2-oxoimidazolidin-1-yl]benzoic acid
CID 10064450
1-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014226
(3R)-1-(3,5-difluorophenyl)-3-hydroxypyrrolidin-2-one
CID 59593460
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 166541487) is 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid is CC1(C(=O)O)CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CBVPZFJVQNBJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-12(11(17)18)5-10(16)15(6-12)9-3-7(13)2-8(14)4-9/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid?
1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166541487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).