(2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid

C16H23NO3 — CID 93049150

IUPAC(2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(OCCCN2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-12-9-13(2)11-14(10-12)20-8-4-7-17-6-3-5-15(17)16(18)19/h9-11,15H,3-8H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyOTWUVXIOKWRYRG-OAHLLOKOSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds6

About (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 93049150) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
PubChem CID93049150
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(OCCCN2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C16H23NO3/c1-12-9-13(2)11-14(10-12)20-8-4-7-17-6-3-5-15(17)16(18)19/h9-11,15H,3-8H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyOTWUVXIOKWRYRG-OAHLLOKOSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid (CID 93049150) is (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid is Cc1cc(C)cc(OCCCN2CCC[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OTWUVXIOKWRYRG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-9-13(2)11-14(10-12)20-8-4-7-17-6-3-5-15(17)16(18)19/h9-11,15H,3-8H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(3,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 93049150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).