ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate

C15H21FN2O2 — CID 81468732

IUPACethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2F)CC(C)N(C)C1
InChIInChI=1S/C15H21FN2O2/c1-4-20-14(19)15(9-11(2)18(3)10-15)17-13-8-6-5-7-12(13)16/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyQGLATBWIPRZYGU-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate

ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate (PubChem CID 81468732) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate
PubChem CID81468732
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nameethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2F)CC(C)N(C)C1
InChIInChI=1S/C15H21FN2O2/c1-4-20-14(19)15(9-11(2)18(3)10-15)17-13-8-6-5-7-12(13)16/h5-8,11,17H,4,9-10H2,1-3H3
InChIKeyQGLATBWIPRZYGU-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-anilino-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467504
ethyl 3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylate
CID 106822656
methyl 3-(2-bromoanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81468311
ethyl 3-(3-methoxyanilino)-1,5-dimethylpyrrolidine-3-carboxylate
CID 81472733
ethyl 1,5-dimethyl-3-(propan-2-ylamino)pyrrolidine-3-carboxylate
CID 81467706
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 3-[2-(dimethylamino)ethylamino]-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467403
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
3-ethoxy-1-(2-fluoroanilino)cyclobutane-1-carboxylic acid
CID 106822653
ethyl 1-(2-fluoroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82844696
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate (CID 81468732) is ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate is CCOC(=O)C1(Nc2ccccc2F)CC(C)N(C)C1.
What is the InChIKey of ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
The InChIKey is QGLATBWIPRZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-4-20-14(19)15(9-11(2)18(3)10-15)17-13-8-6-5-7-12(13)16/h5-8,11,17H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate?
ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoroanilino)-1,5-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 81468732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).