methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate

C14H16F2N2O3 — CID 112731422

IUPACmethyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2c(F)cccc2F)C1
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)9-5-6-18(7-9)8-12(19)17-13-10(15)3-2-4-11(13)16/h2-4,9H,5-8H2,1H3,(H,17,19)
InChIKeyUXEMQIDWUKKRNO-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.40
Rot. Bonds4

About methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 112731422) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID112731422
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2c(F)cccc2F)C1
InChIInChI=1S/C14H16F2N2O3/c1-21-14(20)9-5-6-18(7-9)8-12(19)17-13-10(15)3-2-4-11(13)16/h2-4,9H,5-8H2,1H3,(H,17,19)
InChIKeyUXEMQIDWUKKRNO-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

methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
methyl 1-[2-(2-chloroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47287034
N-(2,6-difluorophenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115648371
methyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 47286802
methyl 1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 113225035
methyl 1-[2-(2-cyanoanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731411
methyl 1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731413
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
methyl 1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylate
CID 113224746
methyl 1-[2-(4-iodo-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731432
methyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 78925540

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 112731422) is methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(=O)Nc2c(F)cccc2F)C1.
What is the InChIKey of methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is UXEMQIDWUKKRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-21-14(20)9-5-6-18(7-9)8-12(19)17-13-10(15)3-2-4-11(13)16/h2-4,9H,5-8H2,1H3,(H,17,19).
What are the key properties of methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2,6-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-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112731422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).