methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate

C14H17F2NO2 — CID 59130979

IUPACmethyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate
SMILESCCN1C[C@@H](C(=O)OC)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C14H17F2NO2/c1-3-17-7-11(12(8-17)14(18)19-2)10-5-4-9(15)6-13(10)16/h4-6,11-12H,3,7-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyRVLMJNKZHIEHEA-NWDGAFQWSA-N
MW269.29 g/mol
LogP2.17
Rot. Bonds3

About methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate

methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate (PubChem CID 59130979) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate
PubChem CID59130979
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate
SMILESCCN1C[C@@H](C(=O)OC)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C14H17F2NO2/c1-3-17-7-11(12(8-17)14(18)19-2)10-5-4-9(15)6-13(10)16/h4-6,11-12H,3,7-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyRVLMJNKZHIEHEA-NWDGAFQWSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Win 35428
CID 105056
(2S,5R)-3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44286424
(2R,3S)-methyl 3-(4-fluorophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 44421414
methyl (3S,5R)-3-(3-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877975
methyl (1R,2S,3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70697274
methyl 3,4-cis-N-methyl-4-phenylpiperidine-3-carboxylate
CID 42145
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10663685
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628161
3-(4-Fluoro-phenyl)-8-propyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44293422
(S)-1-Methyl-4-phenyl-piperidine-3-carboxylic acid methyl ester
CID 44301889
methyl (3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44345529

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate (CID 59130979) is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate is CCN1C[C@@H](C(=O)OC)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate?
The InChIKey is RVLMJNKZHIEHEA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-3-17-7-11(12(8-17)14(18)19-2)10-5-4-9(15)6-13(10)16/h4-6,11-12H,3,7-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59130979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).