3-benzylimidazolidine-1,5-dicarboxylic acid

C12H14N2O4 — CID 123700435

IUPAC3-benzylimidazolidine-1,5-dicarboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CN1C(=O)O
InChIInChI=1S/C12H14N2O4/c15-11(16)10-7-13(8-14(10)12(17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)
InChIKeyFYZOOEWNEKWXMR-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.89
Rot. Bonds3

About 3-benzylimidazolidine-1,5-dicarboxylic acid

3-benzylimidazolidine-1,5-dicarboxylic acid (PubChem CID 123700435) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-benzylimidazolidine-1,5-dicarboxylic acid.

Molecular Properties

Compound Name3-benzylimidazolidine-1,5-dicarboxylic acid
PubChem CID123700435
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-benzylimidazolidine-1,5-dicarboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CN1C(=O)O
InChIInChI=1S/C12H14N2O4/c15-11(16)10-7-13(8-14(10)12(17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)
InChIKeyFYZOOEWNEKWXMR-UHFFFAOYSA-N
XLogP0.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylimidazolidine-1,5-dicarboxylic acid?
The IUPAC name of 3-benzylimidazolidine-1,5-dicarboxylic acid (CID 123700435) is 3-benzylimidazolidine-1,5-dicarboxylic acid.
What is the SMILES notation for 3-benzylimidazolidine-1,5-dicarboxylic acid?
The canonical SMILES for 3-benzylimidazolidine-1,5-dicarboxylic acid is O=C(O)C1CN(Cc2ccccc2)CN1C(=O)O.
What is the InChIKey of 3-benzylimidazolidine-1,5-dicarboxylic acid?
The InChIKey is FYZOOEWNEKWXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11(16)10-7-13(8-14(10)12(17)18)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 3-benzylimidazolidine-1,5-dicarboxylic acid?
3-benzylimidazolidine-1,5-dicarboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylimidazolidine-1,5-dicarboxylic acid is sourced from PubChem (CID 123700435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).