methyl 3-(tert-butylcarbamoyl)but-3-enoate

C10H17NO3 — CID 176757848

IUPACmethyl 3-(tert-butylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OC)C(=O)NC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-7(6-8(12)14-5)9(13)11-10(2,3)4/h1,6H2,2-5H3,(H,11,13)
InChIKeyLQDFVJMFOXNEJB-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds3

About methyl 3-(tert-butylcarbamoyl)but-3-enoate

methyl 3-(tert-butylcarbamoyl)but-3-enoate (PubChem CID 176757848) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 3-(tert-butylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylcarbamoyl)but-3-enoate
PubChem CID176757848
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 3-(tert-butylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OC)C(=O)NC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-7(6-8(12)14-5)9(13)11-10(2,3)4/h1,6H2,2-5H3,(H,11,13)
InChIKeyLQDFVJMFOXNEJB-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
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-(tert-butylcarbamoyl)but-3-enoate?
The IUPAC name of methyl 3-(tert-butylcarbamoyl)but-3-enoate (CID 176757848) is methyl 3-(tert-butylcarbamoyl)but-3-enoate.
What is the SMILES notation for methyl 3-(tert-butylcarbamoyl)but-3-enoate?
The canonical SMILES for methyl 3-(tert-butylcarbamoyl)but-3-enoate is C=C(CC(=O)OC)C(=O)NC(C)(C)C.
What is the InChIKey of methyl 3-(tert-butylcarbamoyl)but-3-enoate?
The InChIKey is LQDFVJMFOXNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(6-8(12)14-5)9(13)11-10(2,3)4/h1,6H2,2-5H3,(H,11,13).
What are the key properties of methyl 3-(tert-butylcarbamoyl)but-3-enoate?
methyl 3-(tert-butylcarbamoyl)but-3-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylcarbamoyl)but-3-enoate is sourced from PubChem (CID 176757848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).