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

C9H17NO3 — CID 103264276

IUPACmethyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)8(11)6-10-5-4-9(12)13-3/h4-5,7-8,10-11H,6H2,1-3H3/b5-4+
InChIKeyGPZGVGBARJUQIV-SNAWJCMRSA-N
MW187.24 g/mol
LogP0.28
Rot. Bonds5

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

methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate (PubChem CID 103264276) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate
PubChem CID103264276
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NCC(O)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)8(11)6-10-5-4-9(12)13-3/h4-5,7-8,10-11H,6H2,1-3H3/b5-4+
InChIKeyGPZGVGBARJUQIV-SNAWJCMRSA-N
XLogP0.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate (CID 103264276) is methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate is COC(=O)/C=C/NCC(O)C(C)C.
What is the InChIKey of methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate?
The InChIKey is GPZGVGBARJUQIV-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)8(11)6-10-5-4-9(12)13-3/h4-5,7-8,10-11H,6H2,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate?
methyl (E)-3-[(2-hydroxy-3-methylbutyl)amino]prop-2-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.28, 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-hydroxy-3-methylbutyl)amino]prop-2-enoate is sourced from PubChem (CID 103264276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).