3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate

C9H18N2O4 — CID 13393114

IUPAC3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
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)
InChIKeyMOFPNMFEGRYMAO-UHFFFAOYSA-N
MW218.25 g/mol
LogP-1.44
Rot. Bonds5

About 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate

3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 13393114) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID13393114
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate
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)
InChIKeyMOFPNMFEGRYMAO-UHFFFAOYSA-N
XLogP-1.44
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate (CID 13393114) is 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate is COC(=O)NC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is MOFPNMFEGRYMAO-UHFFFAOYSA-N. 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).
What are the key properties of 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate?
3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 218.25 g/mol, XLogP of -1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxycarbonylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 13393114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).