methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate

C9H17NO3 — CID 103256176

IUPACmethyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(C)CCO
InChIInChI=1S/C9H17NO3/c1-8(4-6-11)7-10-5-3-9(12)13-2/h3,5,8,10-11H,4,6-7H2,1-2H3/b5-3+
InChIKeyXQAKJWZWLHTQNV-HWKANZROSA-N
MW187.24 g/mol
LogP0.28
Rot. Bonds6

About methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate

methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate (PubChem CID 103256176) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate
PubChem CID103256176
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(C)CCO
InChIInChI=1S/C9H17NO3/c1-8(4-6-11)7-10-5-3-9(12)13-2/h3,5,8,10-11H,4,6-7H2,1-2H3/b5-3+
InChIKeyXQAKJWZWLHTQNV-HWKANZROSA-N
XLogP0.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate (CID 103256176) is methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate is COC(=O)/C=C/NCC(C)CCO.
What is the InChIKey of methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate?
The InChIKey is XQAKJWZWLHTQNV-HWKANZROSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(4-6-11)7-10-5-3-9(12)13-2/h3,5,8,10-11H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate?
methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-hydroxy-2-methylbutyl)amino]prop-2-enoate is sourced from PubChem (CID 103256176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).