3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid

C18H23N3O2 — CID 122046195

IUPAC3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccn1-c1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C18H23N3O2/c1-13(20-10-8-18(3,12-20)17(22)23)15-4-6-16(7-5-15)21-11-9-19-14(21)2/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,22,23)
InChIKeySPGTZNWBZRVVST-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.04
Rot. Bonds4

About 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 122046195) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID122046195
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1nccn1-c1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C18H23N3O2/c1-13(20-10-8-18(3,12-20)17(22)23)15-4-6-16(7-5-15)21-11-9-19-14(21)2/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,22,23)
InChIKeySPGTZNWBZRVVST-UHFFFAOYSA-N
XLogP3.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid (CID 122046195) is 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid is Cc1nccn1-c1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SPGTZNWBZRVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(20-10-8-18(3,12-20)17(22)23)15-4-6-16(7-5-15)21-11-9-19-14(21)2/h4-7,9,11,13H,8,10,12H2,1-3H3,(H,22,23).
What are the key properties of 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).