5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid

C15H21NO3 — CID 117412790

IUPAC5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(O)c(C2CC(C(=O)O)CN2)cc1C(C)C
InChIInChI=1S/C15H21NO3/c1-8(2)11-6-12(14(17)4-9(11)3)13-5-10(7-16-13)15(18)19/h4,6,8,10,13,16-17H,5,7H2,1-3H3,(H,18,19)
InChIKeyPIBRSJKTOIFMMZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds3

About 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid

5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117412790) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117412790
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(O)c(C2CC(C(=O)O)CN2)cc1C(C)C
InChIInChI=1S/C15H21NO3/c1-8(2)11-6-12(14(17)4-9(11)3)13-5-10(7-16-13)15(18)19/h4,6,8,10,13,16-17H,5,7H2,1-3H3,(H,18,19)
InChIKeyPIBRSJKTOIFMMZ-UHFFFAOYSA-N
XLogP2.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid (CID 117412790) is 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(O)c(C2CC(C(=O)O)CN2)cc1C(C)C.
What is the InChIKey of 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PIBRSJKTOIFMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8(2)11-6-12(14(17)4-9(11)3)13-5-10(7-16-13)15(18)19/h4,6,8,10,13,16-17H,5,7H2,1-3H3,(H,18,19).
What are the key properties of 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117412790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).