[3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium

C9H19N2O4+ — CID 13393115

IUPAC[3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium
SMILESCOC(=O)NC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H18N2O4/c1-11(2,3)6-7(5-8(12)13)10-9(14)15-4/h7H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1
InChIKeyMOFPNMFEGRYMAO-UHFFFAOYSA-O
MW219.26 g/mol
LogP-0.11
Rot. Bonds5

About [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium

[3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium (PubChem CID 13393115) has the molecular formula C9H19N2O4+ and a molecular weight of 219.26 g/mol. Its IUPAC name is [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium
PubChem CID13393115
Molecular FormulaC9H19N2O4+
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Name[3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium
SMILESCOC(=O)NC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H18N2O4/c1-11(2,3)6-7(5-8(12)13)10-9(14)15-4/h7H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1
InChIKeyMOFPNMFEGRYMAO-UHFFFAOYSA-O
XLogP-0.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
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 [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium (CID 13393115) is [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium is COC(=O)NC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium?
The InChIKey is MOFPNMFEGRYMAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O4/c1-11(2,3)6-7(5-8(12)13)10-9(14)15-4/h7H,5-6H2,1-4H3,(H-,10,12,13,14)/p+1.
What are the key properties of [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium?
[3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium has a molecular weight of 219.26 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium is sourced from PubChem (CID 13393115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).