methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate

C14H16F2N2O3 — CID 62027861

IUPACmethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)12-3-2-6-18(12)8-13(19)17-11-5-4-9(15)7-10(11)16/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,19)
InChIKeySPRZKVXAGDAISU-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.54
Rot. Bonds4

About methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate

methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 62027861) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID62027861
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)12-3-2-6-18(12)8-13(19)17-11-5-4-9(15)7-10(11)16/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,19)
InChIKeySPRZKVXAGDAISU-UHFFFAOYSA-N
XLogP1.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
N-(2,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 4824448
methyl 1-[2-(2-bromoanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62025955
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
methyl 1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62025965
N-(2,4-difluorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102787690
N-(2,4-difluorophenyl)-2-(4-methoxypiperidin-1-yl)acetamide
CID 47131519
methyl 1-[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 60597140
N-(2,4-difluorophenyl)-2-(2,6-dimethylpiperidin-1-yl)acetamide
CID 22197954
5-chlorothiophene-2-carboxamide;methyl 1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 143317052
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441356
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate (CID 62027861) is methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is SPRZKVXAGDAISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-21-14(20)12-3-2-6-18(12)8-13(19)17-11-5-4-9(15)7-10(11)16/h4-5,7,12H,2-3,6,8H2,1H3,(H,17,19).
What are the key properties of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62027861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).