5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid

C13H17NO2 — CID 112693420

IUPAC5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
SMILESCCc1cccc(C2CCC(C(=O)O)N2)c1
InChIInChI=1S/C13H17NO2/c1-2-9-4-3-5-10(8-9)11-6-7-12(14-11)13(15)16/h3-5,8,11-12,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyMJPYMUKCDVENSI-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.13
Rot. Bonds3

About 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid

5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 112693420) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID112693420
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid
SMILESCCc1cccc(C2CCC(C(=O)O)N2)c1
InChIInChI=1S/C13H17NO2/c1-2-9-4-3-5-10(8-9)11-6-7-12(14-11)13(15)16/h3-5,8,11-12,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyMJPYMUKCDVENSI-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid (CID 112693420) is 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid is CCc1cccc(C2CCC(C(=O)O)N2)c1.
What is the InChIKey of 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MJPYMUKCDVENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-9-4-3-5-10(8-9)11-6-7-12(14-11)13(15)16/h3-5,8,11-12,14H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid?
5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112693420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).