methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate

C16H20N2O4 — CID 172777439

IUPACmethyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate
SMILESC#CCN1CC(=O)N(C2(C)C(C=CC(=O)OC)C2(C)C)C1=O
InChIInChI=1S/C16H20N2O4/c1-6-9-17-10-12(19)18(14(17)21)16(4)11(15(16,2)3)7-8-13(20)22-5/h1,7-8,11H,9-10H2,2-5H3
InChIKeyNUHBURKJBNAZDA-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.03
Rot. Bonds4

About methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate

methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate (PubChem CID 172777439) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate
PubChem CID172777439
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate
SMILESC#CCN1CC(=O)N(C2(C)C(C=CC(=O)OC)C2(C)C)C1=O
InChIInChI=1S/C16H20N2O4/c1-6-9-17-10-12(19)18(14(17)21)16(4)11(15(16,2)3)7-8-13(20)22-5/h1,7-8,11H,9-10H2,2-5H3
InChIKeyNUHBURKJBNAZDA-UHFFFAOYSA-N
XLogP1.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate (CID 172777439) is methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate is C#CCN1CC(=O)N(C2(C)C(C=CC(=O)OC)C2(C)C)C1=O.
What is the InChIKey of methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate?
The InChIKey is NUHBURKJBNAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-6-9-17-10-12(19)18(14(17)21)16(4)11(15(16,2)3)7-8-13(20)22-5/h1,7-8,11H,9-10H2,2-5H3.
What are the key properties of methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate?
methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)-2,3,3-trimethylcyclopropyl]prop-2-enoate is sourced from PubChem (CID 172777439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).