methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate

C14H16F2N2O3 — CID 112731416

IUPACmethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)9-4-5-18(7-9)8-13(19)17-12-3-2-10(15)6-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,19)
InChIKeyUKUJFMXPYYSLSU-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.40
Rot. Bonds4

About methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 112731416) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID112731416
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(F)cc2F)C1
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)9-4-5-18(7-9)8-13(19)17-12-3-2-10(15)6-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,19)
InChIKeyUKUJFMXPYYSLSU-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818400
N-(2,4-difluorophenyl)-2-(4-methoxypiperidin-1-yl)acetamide
CID 47131519
methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731422
(3S)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9305453
N-(2,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 4824448
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731432
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027861
1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030998
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 112731416) is methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(F)cc2F)C1.
What is the InChIKey of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is UKUJFMXPYYSLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-21-14(20)9-4-5-18(7-9)8-13(19)17-12-3-2-10(15)6-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,19).
What are the key properties of methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.40, 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-3-carboxylate is sourced from PubChem (CID 112731416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).