1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid

C22H27NO2 — CID 75217589

IUPAC1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CN(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)18-11-9-17(10-12-18)19-14-23(15-20(19)21(24)25)13-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,24,25)
InChIKeyUZAPKCBWKCVJLM-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.28
Rot. Bonds4

About 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 75217589) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID75217589
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CN(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)18-11-9-17(10-12-18)19-14-23(15-20(19)21(24)25)13-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,24,25)
InChIKeyUZAPKCBWKCVJLM-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
lithium;(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid;methyl (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate;2,2,2-trifluoroacetic acid;hydroxide
CID 159533322
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid (CID 75217589) is 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1ccc(C2CN(Cc3ccccc3)CC2C(=O)O)cc1.
What is the InChIKey of 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UZAPKCBWKCVJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)18-11-9-17(10-12-18)19-14-23(15-20(19)21(24)25)13-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,24,25).
What are the key properties of 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 75217589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).