[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate

C11H19NO3 — CID 87146799

IUPAC[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate
SMILESC=CC(=O)NCC(C)C(C)(C)OC(C)=O
InChIInChI=1S/C11H19NO3/c1-6-10(14)12-7-8(2)11(4,5)15-9(3)13/h6,8H,1,7H2,2-5H3,(H,12,14)
InChIKeyNHXDMJXOZXTIKL-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds5

About [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate

[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate (PubChem CID 87146799) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate.

Molecular Properties

Compound Name[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate
PubChem CID87146799
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate
SMILESC=CC(=O)NCC(C)C(C)(C)OC(C)=O
InChIInChI=1S/C11H19NO3/c1-6-10(14)12-7-8(2)11(4,5)15-9(3)13/h6,8H,1,7H2,2-5H3,(H,12,14)
InChIKeyNHXDMJXOZXTIKL-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.27
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 [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate?
The IUPAC name of [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate (CID 87146799) is [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate.
What is the SMILES notation for [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate?
The canonical SMILES for [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate is C=CC(=O)NCC(C)C(C)(C)OC(C)=O.
What is the InChIKey of [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate?
The InChIKey is NHXDMJXOZXTIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-10(14)12-7-8(2)11(4,5)15-9(3)13/h6,8H,1,7H2,2-5H3,(H,12,14).
What are the key properties of [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate?
[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate is sourced from PubChem (CID 87146799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).