ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate

C12H23NO3 — CID 80547254

IUPACethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(CO)CC(C)C
InChIInChI=1S/C12H23NO3/c1-4-16-12(15)6-5-7-13-11(9-14)8-10(2)3/h5-6,10-11,13-14H,4,7-9H2,1-3H3/b6-5+
InChIKeyDUOPJOKLCBUPAO-AATRIKPKSA-N
MW229.32 g/mol
LogP1.10
Rot. Bonds8

About ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate

ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate (PubChem CID 80547254) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
PubChem CID80547254
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(CO)CC(C)C
InChIInChI=1S/C12H23NO3/c1-4-16-12(15)6-5-7-13-11(9-14)8-10(2)3/h5-6,10-11,13-14H,4,7-9H2,1-3H3/b6-5+
InChIKeyDUOPJOKLCBUPAO-AATRIKPKSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate (CID 80547254) is ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate is CCOC(=O)/C=C/CNC(CO)CC(C)C.
What is the InChIKey of ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
The InChIKey is DUOPJOKLCBUPAO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-16-12(15)6-5-7-13-11(9-14)8-10(2)3/h5-6,10-11,13-14H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate?
ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate has a molecular weight of 229.32 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate is sourced from PubChem (CID 80547254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).