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

C19H19F2NO2 — CID 59131001

IUPACmethyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO2/c1-24-19(23)17-12-22(10-13-5-3-2-4-6-13)11-16(17)15-8-7-14(20)9-18(15)21/h2-9,16-17H,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyIDISCAWLAXTTEZ-DLBZAZTESA-N
MW331.36 g/mol
LogP3.35
Rot. Bonds4

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

methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 59131001) has the molecular formula C19H19F2NO2 and a molecular weight of 331.36 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
PubChem CID59131001
Molecular FormulaC19H19F2NO2
Molecular Weight331.36 g/mol
Exact Mass331.14
IUPAC Namemethyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO2/c1-24-19(23)17-12-22(10-13-5-3-2-4-6-13)11-16(17)15-8-7-14(20)9-18(15)21/h2-9,16-17H,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyIDISCAWLAXTTEZ-DLBZAZTESA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770699
(3R,4S)-4-(2,4-difluorophenyl)-1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 166267704
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133115029
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
CID 138628337
methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
CID 129182797
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate (CID 59131001) is methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is IDISCAWLAXTTEZ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19F2NO2/c1-24-19(23)17-12-22(10-13-5-3-2-4-6-13)11-16(17)15-8-7-14(20)9-18(15)21/h2-9,16-17H,10-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59131001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).