ethyl 3-carbamoylimino-2-methylpropanoate

C7H12N2O3 — CID 57316403

IUPACethyl 3-carbamoylimino-2-methylpropanoate
SMILESCCOC(=O)C(C)C=NC(N)=O
InChIInChI=1S/C7H12N2O3/c1-3-12-6(10)5(2)4-9-7(8)11/h4-5H,3H2,1-2H3,(H2,8,11)
InChIKeyRDTGRVFQTXUWJY-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.34
Rot. Bonds3

About ethyl 3-carbamoylimino-2-methylpropanoate

ethyl 3-carbamoylimino-2-methylpropanoate (PubChem CID 57316403) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-carbamoylimino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-carbamoylimino-2-methylpropanoate
PubChem CID57316403
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl 3-carbamoylimino-2-methylpropanoate
SMILESCCOC(=O)C(C)C=NC(N)=O
InChIInChI=1S/C7H12N2O3/c1-3-12-6(10)5(2)4-9-7(8)11/h4-5H,3H2,1-2H3,(H2,8,11)
InChIKeyRDTGRVFQTXUWJY-UHFFFAOYSA-N
XLogP0.34
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-imino-2-methylpropanoate
CID 54550112
Ethyl 3-carbamothioyliminopropanoate
CID 53982604
Methyl 2,5-dihydropyrimidine-5-carboxylate
CID 54145857
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
Propyl 3-imino-2-methylpropanoate
CID 57167242
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198
Ethyl 4-carbamoyliminobutanoate
CID 57241300
Ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate
CID 90830124
2-Carbamoyliminoethyl acetate
CID 91293820
Ethyl 3-bromo-3-imino-2-(methyliminomethyl)propanoate
CID 123225491
2-[(3-Imino-2-methylpropylidene)amino]ethyl acetate
CID 123303702
Ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
CID 123631312

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoylimino-2-methylpropanoate?
The IUPAC name of ethyl 3-carbamoylimino-2-methylpropanoate (CID 57316403) is ethyl 3-carbamoylimino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-carbamoylimino-2-methylpropanoate?
The canonical SMILES for ethyl 3-carbamoylimino-2-methylpropanoate is CCOC(=O)C(C)C=NC(N)=O.
What is the InChIKey of ethyl 3-carbamoylimino-2-methylpropanoate?
The InChIKey is RDTGRVFQTXUWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-12-6(10)5(2)4-9-7(8)11/h4-5H,3H2,1-2H3,(H2,8,11).
What are the key properties of ethyl 3-carbamoylimino-2-methylpropanoate?
ethyl 3-carbamoylimino-2-methylpropanoate has a molecular weight of 172.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoylimino-2-methylpropanoate is sourced from PubChem (CID 57316403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).