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

C7H13NO3 — CID 103238209

IUPACmethyl (E)-3-(3-hydroxypropylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCCO
InChIInChI=1S/C7H13NO3/c1-11-7(10)3-5-8-4-2-6-9/h3,5,8-9H,2,4,6H2,1H3/b5-3+
InChIKeyVWCBJHRSDLKICI-HWKANZROSA-N
MW159.19 g/mol
LogP-0.35
Rot. Bonds5

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

methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate (PubChem CID 103238209) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-hydroxypropylamino)prop-2-enoate
PubChem CID103238209
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namemethyl (E)-3-(3-hydroxypropylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCCO
InChIInChI=1S/C7H13NO3/c1-11-7(10)3-5-8-4-2-6-9/h3,5,8-9H,2,4,6H2,1H3/b5-3+
InChIKeyVWCBJHRSDLKICI-HWKANZROSA-N
XLogP-0.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.35
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-hydroxypropylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate (CID 103238209) is methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate is COC(=O)/C=C/NCCCO.
What is the InChIKey of methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate?
The InChIKey is VWCBJHRSDLKICI-HWKANZROSA-N. The full InChI is InChI=1S/C7H13NO3/c1-11-7(10)3-5-8-4-2-6-9/h3,5,8-9H,2,4,6H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate?
methyl (E)-3-(3-hydroxypropylamino)prop-2-enoate has a molecular weight of 159.19 g/mol, XLogP of -0.35, 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-hydroxypropylamino)prop-2-enoate is sourced from PubChem (CID 103238209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).