(2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

C15H21NO2 — CID 175762753

IUPAC(2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)C)c(N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H21NO2/c1-10(2)12-7-6-11(3)9-14(12)16-8-4-5-13(16)15(17)18/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyJLJPYRISCRZCDD-ZDUSSCGKSA-N
MW247.34 g/mol
LogP3.17
Rot. Bonds3

About (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid

(2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 175762753) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID175762753
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)C)c(N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H21NO2/c1-10(2)12-7-6-11(3)9-14(12)16-8-4-5-13(16)15(17)18/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyJLJPYRISCRZCDD-ZDUSSCGKSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid (CID 175762753) is (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(C)C)c(N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JLJPYRISCRZCDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)12-7-6-11(3)9-14(12)16-8-4-5-13(16)15(17)18/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-methyl-2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175762753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).