4-hydroxybutyl 2-aminoprop-2-enoate

C7H13NO3 — CID 141230887

IUPAC4-hydroxybutyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCCCCO
InChIInChI=1S/C7H13NO3/c1-6(8)7(10)11-5-3-2-4-9/h9H,1-5,8H2
InChIKeyXSJXDIDSDIKPPH-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.23
Rot. Bonds5

About 4-hydroxybutyl 2-aminoprop-2-enoate

4-hydroxybutyl 2-aminoprop-2-enoate (PubChem CID 141230887) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-hydroxybutyl 2-aminoprop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl 2-aminoprop-2-enoate
PubChem CID141230887
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name4-hydroxybutyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCCCCO
InChIInChI=1S/C7H13NO3/c1-6(8)7(10)11-5-3-2-4-9/h9H,1-5,8H2
InChIKeyXSJXDIDSDIKPPH-UHFFFAOYSA-N
XLogP-0.23
TPSA72.55 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 ≤ 5-0.23
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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Related Compounds

hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
CID 54006247
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid
CID 158017559
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-aminoprop-2-enoate?
The IUPAC name of 4-hydroxybutyl 2-aminoprop-2-enoate (CID 141230887) is 4-hydroxybutyl 2-aminoprop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl 2-aminoprop-2-enoate?
The canonical SMILES for 4-hydroxybutyl 2-aminoprop-2-enoate is C=C(N)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 2-aminoprop-2-enoate?
The InChIKey is XSJXDIDSDIKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(8)7(10)11-5-3-2-4-9/h9H,1-5,8H2.
What are the key properties of 4-hydroxybutyl 2-aminoprop-2-enoate?
4-hydroxybutyl 2-aminoprop-2-enoate has a molecular weight of 159.19 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-aminoprop-2-enoate is sourced from PubChem (CID 141230887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).