methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate

C9H15NO3 — CID 103251547

IUPACmethyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(O)C1CC1
InChIInChI=1S/C9H15NO3/c1-13-9(12)4-5-10-6-8(11)7-2-3-7/h4-5,7-8,10-11H,2-3,6H2,1H3/b5-4+
InChIKeyUHTHKHFUNWNNOJ-SNAWJCMRSA-N
MW185.22 g/mol
LogP0.03
Rot. Bonds5

About methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate

methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate (PubChem CID 103251547) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate
PubChem CID103251547
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(O)C1CC1
InChIInChI=1S/C9H15NO3/c1-13-9(12)4-5-10-6-8(11)7-2-3-7/h4-5,7-8,10-11H,2-3,6H2,1H3/b5-4+
InChIKeyUHTHKHFUNWNNOJ-SNAWJCMRSA-N
XLogP0.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-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 methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate (CID 103251547) is methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate is COC(=O)/C=C/NCC(O)C1CC1.
What is the InChIKey of methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate?
The InChIKey is UHTHKHFUNWNNOJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-13-9(12)4-5-10-6-8(11)7-2-3-7/h4-5,7-8,10-11H,2-3,6H2,1H3/b5-4+.
What are the key properties of methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate?
methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]prop-2-enoate is sourced from PubChem (CID 103251547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).