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

C15H19F2NO2 — CID 59130981

IUPACmethyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-9(2)18-7-12(13(8-18)15(19)20-3)11-5-4-10(16)6-14(11)17/h4-6,9,12-13H,7-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyQWXDQJNBQGRJJK-QWHCGFSZSA-N
MW283.32 g/mol
LogP2.56
Rot. Bonds3

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

methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 59130981) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID59130981
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-9(2)18-7-12(13(8-18)15(19)20-3)11-5-4-10(16)6-14(11)17/h4-6,9,12-13H,7-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyQWXDQJNBQGRJJK-QWHCGFSZSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-Fluoro-3-methyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
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(2S,5R)-3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
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(2R,3S)-methyl 3-(4-fluorophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate
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methyl (3S,5R)-3-(3-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
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3-(3-Fluoro-4-methyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
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methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate (CID 59130981) is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is QWXDQJNBQGRJJK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-9(2)18-7-12(13(8-18)15(19)20-3)11-5-4-10(16)6-14(11)17/h4-6,9,12-13H,7-8H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.56, 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-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59130981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).