4-[dimethylamino(methoxycarbonyl)amino]butanoate

C8H15N2O4- — CID 3024680

IUPAC4-[dimethylamino(methoxycarbonyl)amino]butanoate
SMILESCOC(=O)N(CCCC(=O)[O-])N(C)C
InChIInChI=1S/C8H16N2O4/c1-9(2)10(8(13)14-3)6-4-5-7(11)12/h4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyIDIMQMVYFOJCNT-UHFFFAOYSA-M
MW203.22 g/mol
LogP-0.94
Rot. Bonds5

About 4-[dimethylamino(methoxycarbonyl)amino]butanoate

4-[dimethylamino(methoxycarbonyl)amino]butanoate (PubChem CID 3024680) has the molecular formula C8H15N2O4- and a molecular weight of 203.22 g/mol. Its IUPAC name is 4-[dimethylamino(methoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Name4-[dimethylamino(methoxycarbonyl)amino]butanoate
PubChem CID3024680
Molecular FormulaC8H15N2O4-
Molecular Weight203.22 g/mol
Exact Mass203.10
IUPAC Name4-[dimethylamino(methoxycarbonyl)amino]butanoate
SMILESCOC(=O)N(CCCC(=O)[O-])N(C)C
InChIInChI=1S/C8H16N2O4/c1-9(2)10(8(13)14-3)6-4-5-7(11)12/h4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyIDIMQMVYFOJCNT-UHFFFAOYSA-M
XLogP-0.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[Dimethylamino(methoxycarbonyl)amino]butanoic acid
CID 3024681
Methyl 4-[methoxycarbonyl(methyl)amino]butanoate
CID 59929464
Methyl 4-[acetyl(amino)amino]butanoate
CID 90211529
4-[Butanoyl(dimethylamino)amino]butanoate
CID 3024666

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino(methoxycarbonyl)amino]butanoate?
The IUPAC name of 4-[dimethylamino(methoxycarbonyl)amino]butanoate (CID 3024680) is 4-[dimethylamino(methoxycarbonyl)amino]butanoate.
What is the SMILES notation for 4-[dimethylamino(methoxycarbonyl)amino]butanoate?
The canonical SMILES for 4-[dimethylamino(methoxycarbonyl)amino]butanoate is COC(=O)N(CCCC(=O)[O-])N(C)C.
What is the InChIKey of 4-[dimethylamino(methoxycarbonyl)amino]butanoate?
The InChIKey is IDIMQMVYFOJCNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N2O4/c1-9(2)10(8(13)14-3)6-4-5-7(11)12/h4-6H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 4-[dimethylamino(methoxycarbonyl)amino]butanoate?
4-[dimethylamino(methoxycarbonyl)amino]butanoate has a molecular weight of 203.22 g/mol, XLogP of -0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino(methoxycarbonyl)amino]butanoate is sourced from PubChem (CID 3024680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).