3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid

C17H25NO2 — CID 65064030

IUPAC3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-12(2)14-5-7-15(8-6-14)13(3)18-10-9-17(4,11-18)16(19)20/h5-8,12-13H,9-11H2,1-4H3,(H,19,20)
InChIKeyMZJSYVKUZDQOCD-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.67
Rot. Bonds4

About 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65064030) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65064030
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-12(2)14-5-7-15(8-6-14)13(3)18-10-9-17(4,11-18)16(19)20/h5-8,12-13H,9-11H2,1-4H3,(H,19,20)
InChIKeyMZJSYVKUZDQOCD-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064258
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064411
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 122046195
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976
1-[1-(2-bromophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064070
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063880
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65064030) is 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid is CC(C)c1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MZJSYVKUZDQOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(2)14-5-7-15(8-6-14)13(3)18-10-9-17(4,11-18)16(19)20/h5-8,12-13H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).