methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate

C8H15NO3 — CID 103254183

IUPACmethyl (E)-3-(3-hydroxybutylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCC(C)O
InChIInChI=1S/C8H15NO3/c1-7(10)3-5-9-6-4-8(11)12-2/h4,6-7,9-10H,3,5H2,1-2H3/b6-4+
InChIKeyBGRYWWQSOYUCTC-GQCTYLIASA-N
MW173.21 g/mol
LogP0.03
Rot. Bonds5

About methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate

methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate (PubChem CID 103254183) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-hydroxybutylamino)prop-2-enoate
PubChem CID103254183
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (E)-3-(3-hydroxybutylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCC(C)O
InChIInChI=1S/C8H15NO3/c1-7(10)3-5-9-6-4-8(11)12-2/h4,6-7,9-10H,3,5H2,1-2H3/b6-4+
InChIKeyBGRYWWQSOYUCTC-GQCTYLIASA-N
XLogP0.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate (CID 103254183) is methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate is COC(=O)/C=C/NCCC(C)O.
What is the InChIKey of methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate?
The InChIKey is BGRYWWQSOYUCTC-GQCTYLIASA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(10)3-5-9-6-4-8(11)12-2/h4,6-7,9-10H,3,5H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate?
methyl (E)-3-(3-hydroxybutylamino)prop-2-enoate has a molecular weight of 173.21 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-(3-hydroxybutylamino)prop-2-enoate is sourced from PubChem (CID 103254183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).