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

C13H15F2NO2 — CID 59130998

IUPACmethyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO2/c1-16-6-10(11(7-16)13(17)18-2)9-4-3-8(14)5-12(9)15/h3-5,10-11H,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyNCTCNUACCXVCAX-WDEREUQCSA-N
MW255.26 g/mol
LogP1.78
Rot. Bonds2

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

methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 59130998) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
PubChem CID59130998
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO2/c1-16-6-10(11(7-16)13(17)18-2)9-4-3-8(14)5-12(9)15/h3-5,10-11H,6-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyNCTCNUACCXVCAX-WDEREUQCSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369
methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57395127
(3-Benzyl-6,8-dimethyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 76317011
Ethyl 2-phenyl-3-(pyrrolidin-1-yl)propanoate
CID 4263366
Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
(2S,3R)-7-Methyl-3-phenyl-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 44317717
methyl 2-[(2S,3S,6S)-3-benzyl-8-methyl-6-propyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354342

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate (CID 59130998) is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is NCTCNUACCXVCAX-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-16-6-10(11(7-16)13(17)18-2)9-4-3-8(14)5-12(9)15/h3-5,10-11H,6-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 255.26 g/mol, XLogP of 1.78, 2 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-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59130998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).