2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid

C7H13N2O4+ — CID 19101421

IUPAC2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[N+]1(CC(=O)O)CCNC1
InChIInChI=1S/C7H12N2O4/c10-6(11)3-9(4-7(12)13)2-1-8-5-9/h8H,1-5H2,(H-,10,11,12,13)/p+1
InChIKeyWWEFBWDCUVBALE-UHFFFAOYSA-O
MW189.19 g/mol
LogP-1.47
Rot. Bonds4

About 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid

2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid (PubChem CID 19101421) has the molecular formula C7H13N2O4+ and a molecular weight of 189.19 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid
PubChem CID19101421
Molecular FormulaC7H13N2O4+
Molecular Weight189.19 g/mol
Exact Mass189.09
IUPAC Name2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[N+]1(CC(=O)O)CCNC1
InChIInChI=1S/C7H12N2O4/c10-6(11)3-9(4-7(12)13)2-1-8-5-9/h8H,1-5H2,(H-,10,11,12,13)/p+1
InChIKeyWWEFBWDCUVBALE-UHFFFAOYSA-O
XLogP-1.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid (CID 19101421) is 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid is O=C(O)C[N+]1(CC(=O)O)CCNC1.
What is the InChIKey of 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid?
The InChIKey is WWEFBWDCUVBALE-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2O4/c10-6(11)3-9(4-7(12)13)2-1-8-5-9/h8H,1-5H2,(H-,10,11,12,13)/p+1.
What are the key properties of 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid?
2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid has a molecular weight of 189.19 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)imidazolidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 19101421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).