methyl 4-(dimethylamino)-3-iminobutanoate

C7H14N2O2 — CID 54557352

IUPACmethyl 4-(dimethylamino)-3-iminobutanoate
SMILES[H]/N=C(/CC(=O)OC)CN(C)C
InChIInChI=1S/C7H14N2O2/c1-9(2)5-6(8)4-7(10)11-3/h8H,4-5H2,1-3H3/b8-6-
InChIKeyZOCFJYNMOJCROQ-VURMDHGXSA-N
MW158.20 g/mol
LogP0.13
Rot. Bonds4

About methyl 4-(dimethylamino)-3-iminobutanoate

methyl 4-(dimethylamino)-3-iminobutanoate (PubChem CID 54557352) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 4-(dimethylamino)-3-iminobutanoate.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)-3-iminobutanoate
PubChem CID54557352
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namemethyl 4-(dimethylamino)-3-iminobutanoate
SMILES[H]/N=C(/CC(=O)OC)CN(C)C
InChIInChI=1S/C7H14N2O2/c1-9(2)5-6(8)4-7(10)11-3/h8H,4-5H2,1-3H3/b8-6-
InChIKeyZOCFJYNMOJCROQ-VURMDHGXSA-N
XLogP0.13
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(dimethylamino)-3-iminobutanoate
CID 54156700

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylamino)-3-iminobutanoate?
The IUPAC name of methyl 4-(dimethylamino)-3-iminobutanoate (CID 54557352) is methyl 4-(dimethylamino)-3-iminobutanoate.
What is the SMILES notation for methyl 4-(dimethylamino)-3-iminobutanoate?
The canonical SMILES for methyl 4-(dimethylamino)-3-iminobutanoate is [H]/N=C(/CC(=O)OC)CN(C)C.
What is the InChIKey of methyl 4-(dimethylamino)-3-iminobutanoate?
The InChIKey is ZOCFJYNMOJCROQ-VURMDHGXSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-9(2)5-6(8)4-7(10)11-3/h8H,4-5H2,1-3H3/b8-6-.
What are the key properties of methyl 4-(dimethylamino)-3-iminobutanoate?
methyl 4-(dimethylamino)-3-iminobutanoate has a molecular weight of 158.20 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)-3-iminobutanoate is sourced from PubChem (CID 54557352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).