dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate

C18H20NO6+ — CID 123876753

IUPACdimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)[N+]1(C2=COC(Cc3ccccc3)O2)CC1
InChIInChI=1S/C18H20NO6/c1-22-16(20)11-14(18(21)23-2)19(8-9-19)15-12-24-17(25-15)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/q+1
InChIKeyHTDOFYYHDZPDHJ-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.46
Rot. Bonds6

About dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate

dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate (PubChem CID 123876753) has the molecular formula C18H20NO6+ and a molecular weight of 346.36 g/mol. Its IUPAC name is dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate
PubChem CID123876753
Molecular FormulaC18H20NO6+
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Namedimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)[N+]1(C2=COC(Cc3ccccc3)O2)CC1
InChIInChI=1S/C18H20NO6/c1-22-16(20)11-14(18(21)23-2)19(8-9-19)15-12-24-17(25-15)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/q+1
InChIKeyHTDOFYYHDZPDHJ-UHFFFAOYSA-N
XLogP1.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate?
The IUPAC name of dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate (CID 123876753) is dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate is COC(=O)C=C(C(=O)OC)[N+]1(C2=COC(Cc3ccccc3)O2)CC1.
What is the InChIKey of dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate?
The InChIKey is HTDOFYYHDZPDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO6/c1-22-16(20)11-14(18(21)23-2)19(8-9-19)15-12-24-17(25-15)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/q+1.
What are the key properties of dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate?
dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate has a molecular weight of 346.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(2-benzyl-1,3-dioxol-4-yl)aziridin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 123876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).