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

C16H21F2NO2 — CID 23525689

IUPACmethyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)(C)C)CC1c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO2/c1-16(2,3)19-8-12(13(9-19)15(20)21-4)11-6-5-10(17)7-14(11)18/h5-7,12-13H,8-9H2,1-4H3
InChIKeyURNKKHDMBBSARY-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.95
Rot. Bonds2

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

methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 23525689) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
PubChem CID23525689
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Namemethyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)(C)C)CC1c1ccc(F)cc1F
InChIInChI=1S/C16H21F2NO2/c1-16(2,3)19-8-12(13(9-19)15(20)21-4)11-6-5-10(17)7-14(11)18/h5-7,12-13H,8-9H2,1-4H3
InChIKeyURNKKHDMBBSARY-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(R)-Methyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324787
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
3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 21959117
(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
8-Allyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44293444

Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate (CID 23525689) is methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(C)(C)C)CC1c1ccc(F)cc1F.
What is the InChIKey of methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is URNKKHDMBBSARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-16(2,3)19-8-12(13(9-19)15(20)21-4)11-6-5-10(17)7-14(11)18/h5-7,12-13H,8-9H2,1-4H3.
What are the key properties of methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate?
methyl 1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.95, 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)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23525689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).