methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate

C17H23F2NO2 — CID 160645976

IUPACmethyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CN(C(C)(C)C)CC1c1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO2/c1-16(2,3)20-9-13(17(4,10-20)15(21)22-5)12-7-6-11(18)8-14(12)19/h6-8,13H,9-10H2,1-5H3
InChIKeyLLWHTFNONJXIIW-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.34
Rot. Bonds2

About methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate

methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 160645976) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
PubChem CID160645976
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Namemethyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CN(C(C)(C)C)CC1c1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO2/c1-16(2,3)20-9-13(17(4,10-20)15(21)22-5)12-7-6-11(18)8-14(12)19/h6-8,13H,9-10H2,1-5H3
InChIKeyLLWHTFNONJXIIW-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide
CID 160645974
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane
CID 143435632
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
CID 143435697
methyl (4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfinyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
CID 129182797
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
methyl 7-fluoro-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 83754277
methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate
CID 68549388
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502

Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate (CID 160645976) is methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate is COC(=O)C1(C)CN(C(C)(C)C)CC1c1ccc(F)cc1F.
What is the InChIKey of methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is LLWHTFNONJXIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-16(2,3)20-9-13(17(4,10-20)15(21)22-5)12-7-6-11(18)8-14(12)19/h6-8,13H,9-10H2,1-5H3.
What are the key properties of methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate?
methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 311.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 160645976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).