1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid

C14H19NO2 — CID 65066608

IUPAC1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(C)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO2/c1-10-4-3-5-12(8-10)11(2)15-7-6-13(9-15)14(16)17/h3-5,8,11,13H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyJQFVTMMGFKPIPX-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65066608) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65066608
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(C)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C14H19NO2/c1-10-4-3-5-12(8-10)11(2)15-7-6-13(9-15)14(16)17/h3-5,8,11,13H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyJQFVTMMGFKPIPX-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 65066522
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480
N-methyl-1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-amine
CID 81493085
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
N-methyl-1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905925
cyclopropyl-[1-(1-phenylethyl)pyrrolidin-3-yl]methanone
CID 22633923
1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066376
(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 125147860
1-[1-(3-chlorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65071836
[1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918135

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65066608) is 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid is Cc1cccc(C(C)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JQFVTMMGFKPIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-4-3-5-12(8-10)11(2)15-7-6-13(9-15)14(16)17/h3-5,8,11,13H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65066608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).