4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid

C14H15F2NO4 — CID 134368116

IUPAC4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CC(c2ccc(F)cc2F)CN1C(=O)O
InChIInChI=1S/C14H15F2NO4/c1-2-21-13(18)12-5-8(7-17(12)14(19)20)10-4-3-9(15)6-11(10)16/h3-4,6,8,12H,2,5,7H2,1H3,(H,19,20)
InChIKeyXZBPZYHPIAFFBS-UHFFFAOYSA-N
MW299.27 g/mol
LogP2.36
Rot. Bonds3

About 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid

4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 134368116) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID134368116
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CC(c2ccc(F)cc2F)CN1C(=O)O
InChIInChI=1S/C14H15F2NO4/c1-2-21-13(18)12-5-8(7-17(12)14(19)20)10-4-3-9(15)6-11(10)16/h3-4,6,8,12H,2,5,7H2,1H3,(H,19,20)
InChIKeyXZBPZYHPIAFFBS-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
CID 138681825
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
ethyl 4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 138453465
ethyl (2S,4S,6S)-4,6-bis(6-fluoro-1H-indol-3-yl)-1-phenylpiperidine-2-carboxylate
CID 73427464
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl 7-fluoro-1,2-dihydronaphthalene-1-carboxylate
CID 11127798
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid (CID 134368116) is 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid is CCOC(=O)C1CC(c2ccc(F)cc2F)CN1C(=O)O.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is XZBPZYHPIAFFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-2-21-13(18)12-5-8(7-17(12)14(19)20)10-4-3-9(15)6-11(10)16/h3-4,6,8,12H,2,5,7H2,1H3,(H,19,20).
What are the key properties of 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid?
4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 299.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134368116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).