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

C8H13NO3 — CID 103255915

IUPACmethyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CC(O)C1
InChIInChI=1S/C8H13NO3/c1-12-8(11)2-3-9-6-4-7(10)5-6/h2-3,6-7,9-10H,4-5H2,1H3/b3-2+
InChIKeyMZLBYRGAHHVTHD-NSCUHMNNSA-N
MW171.20 g/mol
LogP-0.21
Rot. Bonds3

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

methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate (PubChem CID 103255915) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate
PubChem CID103255915
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC1CC(O)C1
InChIInChI=1S/C8H13NO3/c1-12-8(11)2-3-9-6-4-7(10)5-6/h2-3,6-7,9-10H,4-5H2,1H3/b3-2+
InChIKeyMZLBYRGAHHVTHD-NSCUHMNNSA-N
XLogP-0.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.21
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-[(3-hydroxycyclobutyl)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-[(3-hydroxycyclobutyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate (CID 103255915) is methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate is COC(=O)/C=C/NC1CC(O)C1.
What is the InChIKey of methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate?
The InChIKey is MZLBYRGAHHVTHD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-12-8(11)2-3-9-6-4-7(10)5-6/h2-3,6-7,9-10H,4-5H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate?
methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate has a molecular weight of 171.20 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3-hydroxycyclobutyl)amino]prop-2-enoate is sourced from PubChem (CID 103255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).