1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C15H20FNO2 — CID 22228412

IUPAC1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(C(=O)O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2/c1-15(2,3)17-8-12(13(9-17)14(18)19)10-4-6-11(16)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,18,19)
InChIKeyAIZHKYUBIMPAHS-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.72
Rot. Bonds2

About 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22228412) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID22228412
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(C(=O)O)C(c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2/c1-15(2,3)17-8-12(13(9-17)14(18)19)10-4-6-11(16)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,18,19)
InChIKeyAIZHKYUBIMPAHS-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-3-(4'-(2-(2-methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoic acid
CID 76286162
2-[(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride
CID 46225699
2-[(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidin-2-yl]acetic acid;hydrochloride
CID 46225707
Preubetain C
CID 145975733
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
rac-(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762153
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
rac-(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 44828633
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
rac-(3R,4R)-1,4-dibenzylpyrrolidine-3-carboxylic acid
CID 57900573
rac-(3R,4R)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
CID 124834399
Spasmocalm
CID 3050422

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 22228412) is 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)N1CC(C(=O)O)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AIZHKYUBIMPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-15(2,3)17-8-12(13(9-17)14(18)19)10-4-6-11(16)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22228412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).