methyl 3-(diethylcarbamoyl)but-3-enoate

C10H17NO3 — CID 551821

IUPACmethyl 3-(diethylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OC)C(=O)N(CC)CC
InChIInChI=1S/C10H17NO3/c1-5-11(6-2)10(13)8(3)7-9(12)14-4/h3,5-7H2,1-2,4H3
InChIKeySLEHZUJAGMCYHF-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.97
Rot. Bonds5

About methyl 3-(diethylcarbamoyl)but-3-enoate

methyl 3-(diethylcarbamoyl)but-3-enoate (PubChem CID 551821) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 3-(diethylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(diethylcarbamoyl)but-3-enoate
PubChem CID551821
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 3-(diethylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OC)C(=O)N(CC)CC
InChIInChI=1S/C10H17NO3/c1-5-11(6-2)10(13)8(3)7-9(12)14-4/h3,5-7H2,1-2,4H3
InChIKeySLEHZUJAGMCYHF-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylcarbamoyl)but-3-enoate?
The IUPAC name of methyl 3-(diethylcarbamoyl)but-3-enoate (CID 551821) is methyl 3-(diethylcarbamoyl)but-3-enoate.
What is the SMILES notation for methyl 3-(diethylcarbamoyl)but-3-enoate?
The canonical SMILES for methyl 3-(diethylcarbamoyl)but-3-enoate is C=C(CC(=O)OC)C(=O)N(CC)CC.
What is the InChIKey of methyl 3-(diethylcarbamoyl)but-3-enoate?
The InChIKey is SLEHZUJAGMCYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-11(6-2)10(13)8(3)7-9(12)14-4/h3,5-7H2,1-2,4H3.
What are the key properties of methyl 3-(diethylcarbamoyl)but-3-enoate?
methyl 3-(diethylcarbamoyl)but-3-enoate has a molecular weight of 199.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylcarbamoyl)but-3-enoate is sourced from PubChem (CID 551821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).