2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid

C8H15N3O4 — CID 58730169

IUPAC2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid
SMILESCN1CN(CC(=O)O)CN(CC(=O)O)C1
InChIInChI=1S/C8H15N3O4/c1-9-4-10(2-7(12)13)6-11(5-9)3-8(14)15/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeySHZYXJJWKGJNDA-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.42
Rot. Bonds4

About 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid

2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid (PubChem CID 58730169) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid
PubChem CID58730169
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid
SMILESCN1CN(CC(=O)O)CN(CC(=O)O)C1
InChIInChI=1S/C8H15N3O4/c1-9-4-10(2-7(12)13)6-11(5-9)3-8(14)15/h2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeySHZYXJJWKGJNDA-UHFFFAOYSA-N
XLogP-1.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid (CID 58730169) is 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid is CN1CN(CC(=O)O)CN(CC(=O)O)C1.
What is the InChIKey of 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid?
The InChIKey is SHZYXJJWKGJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-9-4-10(2-7(12)13)6-11(5-9)3-8(14)15/h2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid?
2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid has a molecular weight of 217.22 g/mol, XLogP of -1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-5-methyl-1,3,5-triazinan-1-yl]acetic acid is sourced from PubChem (CID 58730169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).