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

C15H20ClNO2 — CID 67357441

IUPAC1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(C(=O)O)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/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)
InChIKeyZHCVEFJHHJZOCR-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.24
Rot. Bonds2

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

1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 67357441) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID67357441
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N1CC(C(=O)O)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/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)
InChIKeyZHCVEFJHHJZOCR-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-propionic acid
CID 44332718
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid
CID 11323120
(2S,5R)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
CID 44325669
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid
CID 10824789
2-(4-Chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 64065321
rac-(3R,4S)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 2762110
1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
(3S*,4R*)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70721119
(3S*,4S*)-1-[(2-chlorophenyl)acetyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid
CID 72857440
(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 9860579
Methyl 2-(4-chlorophenyl)-2-pyrrolidin-2-ylacetate
CID 49824090
4-(4-Chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 18174372

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid (CID 67357441) is 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid is CC(C)(C)N1CC(C(=O)O)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZHCVEFJHHJZOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/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-chlorophenyl)pyrrolidine-3-carboxylic acid?
1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.24, 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-chlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67357441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).