2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid

C12H15Cl3N2O8 — CID 91213667

IUPAC2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN1CC(=O)OC(Cl)C(Cl)(Cl)OC(=O)C1)CC(=O)O
InChIInChI=1S/C12H15Cl3N2O8/c13-11-12(14,15)25-10(23)6-17(5-9(22)24-11)2-1-16(3-7(18)19)4-8(20)21/h11H,1-6H2,(H,18,19)(H,20,21)
InChIKeyYAJKBDUXOKIBST-UHFFFAOYSA-N
MW421.62 g/mol
LogP-0.44
Rot. Bonds7

About 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid

2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid (PubChem CID 91213667) has the molecular formula C12H15Cl3N2O8 and a molecular weight of 421.62 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid
PubChem CID91213667
Molecular FormulaC12H15Cl3N2O8
Molecular Weight421.62 g/mol
Exact Mass419.99
IUPAC Name2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN1CC(=O)OC(Cl)C(Cl)(Cl)OC(=O)C1)CC(=O)O
InChIInChI=1S/C12H15Cl3N2O8/c13-11-12(14,15)25-10(23)6-17(5-9(22)24-11)2-1-16(3-7(18)19)4-8(20)21/h11H,1-6H2,(H,18,19)(H,20,21)
InChIKeyYAJKBDUXOKIBST-UHFFFAOYSA-N
XLogP-0.44
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid (CID 91213667) is 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid is O=C(O)CN(CCN1CC(=O)OC(Cl)C(Cl)(Cl)OC(=O)C1)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid?
The InChIKey is YAJKBDUXOKIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2O8/c13-11-12(14,15)25-10(23)6-17(5-9(22)24-11)2-1-16(3-7(18)19)4-8(20)21/h11H,1-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid?
2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid has a molecular weight of 421.62 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(2,2,3-trichloro-5,9-dioxo-1,4,7-dioxazonan-7-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 91213667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).