(1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate

C10H19NO2 — CID 54353139

IUPAC(1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(N)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-6-7(2)8(12)13-9(11)10(3,4)5/h6,9H,11H2,1-5H3
InChIKeyUHEJEMFWXBFRDQ-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.83
Rot. Bonds2

About (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate

(1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate (PubChem CID 54353139) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate
PubChem CID54353139
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(N)C(C)(C)C
InChIInChI=1S/C10H19NO2/c1-6-7(2)8(12)13-9(11)10(3,4)5/h6,9H,11H2,1-5H3
InChIKeyUHEJEMFWXBFRDQ-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate?
The IUPAC name of (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate (CID 54353139) is (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate.
What is the SMILES notation for (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate?
The canonical SMILES for (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC(N)C(C)(C)C.
What is the InChIKey of (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate?
The InChIKey is UHEJEMFWXBFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-6-7(2)8(12)13-9(11)10(3,4)5/h6,9H,11H2,1-5H3.
What are the key properties of (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate?
(1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate has a molecular weight of 185.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2,2-dimethylpropyl) 2-methylbut-2-enoate is sourced from PubChem (CID 54353139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).