2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate

C13H25NO2 — CID 54179000

IUPAC2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate
SMILESCC(C)(C)C=C(C(=O)OCCN)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)9-10(13(4,5)6)11(15)16-8-7-14/h9H,7-8,14H2,1-6H3
InChIKeyPALVBELJDGJCAP-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.51
Rot. Bonds3

About 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate

2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate (PubChem CID 54179000) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate
PubChem CID54179000
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate
SMILESCC(C)(C)C=C(C(=O)OCCN)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)9-10(13(4,5)6)11(15)16-8-7-14/h9H,7-8,14H2,1-6H3
InChIKeyPALVBELJDGJCAP-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.51
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-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate?
The IUPAC name of 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate (CID 54179000) is 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate.
What is the SMILES notation for 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate?
The canonical SMILES for 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate is CC(C)(C)C=C(C(=O)OCCN)C(C)(C)C.
What is the InChIKey of 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate?
The InChIKey is PALVBELJDGJCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)9-10(13(4,5)6)11(15)16-8-7-14/h9H,7-8,14H2,1-6H3.
What are the key properties of 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate?
2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-tert-butyl-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 54179000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).