3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate

C11H20N2O3 — CID 12851415

IUPAC3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate
SMILESC=CC(=O)NCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-4-10(14)12-7-5-8-13(2,3)9-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)
InChIKeyQAQMTHGHDYCNSJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.10
Rot. Bonds8

About 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate

3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate (PubChem CID 12851415) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate
PubChem CID12851415
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate
SMILESC=CC(=O)NCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-4-10(14)12-7-5-8-13(2,3)9-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16)
InChIKeyQAQMTHGHDYCNSJ-UHFFFAOYSA-N
XLogP-1.10
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate?
The IUPAC name of 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate (CID 12851415) is 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate?
The canonical SMILES for 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate is C=CC(=O)NCCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate?
The InChIKey is QAQMTHGHDYCNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-10(14)12-7-5-8-13(2,3)9-6-11(15)16/h4H,1,5-9H2,2-3H3,(H-,12,14,15,16).
What are the key properties of 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate?
3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate has a molecular weight of 228.29 g/mol, XLogP of -1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]propanoate is sourced from PubChem (CID 12851415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).