cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H19N3O4S — CID 88903104

IUPACcis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](/C=C(\C#N)SC)C2(C)C)C1=O
InChIInChI=1S/C17H19N3O4S/c1-5-6-19-9-13(21)20(16(19)23)10-24-15(22)14-12(17(14,2)3)7-11(8-18)25-4/h1,7,12,14H,6,9-10H2,2-4H3/b11-7+/t12-,14+/m1/s1
InChIKeyCIMZJNOGUBOWFZ-ATNYILSGSA-N
MW361.42 g/mol
LogP1.43
Rot. Bonds6

About cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88903104) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88903104
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](/C=C(\C#N)SC)C2(C)C)C1=O
InChIInChI=1S/C17H19N3O4S/c1-5-6-19-9-13(21)20(16(19)23)10-24-15(22)14-12(17(14,2)3)7-11(8-18)25-4/h1,7,12,14H,6,9-10H2,2-4H3/b11-7+/t12-,14+/m1/s1
InChIKeyCIMZJNOGUBOWFZ-ATNYILSGSA-N
XLogP1.43
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 88903104) is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@@H](/C=C(\C#N)SC)C2(C)C)C1=O.
What is the InChIKey of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CIMZJNOGUBOWFZ-ATNYILSGSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-5-6-19-9-13(21)20(16(19)23)10-24-15(22)14-12(17(14,2)3)7-11(8-18)25-4/h1,7,12,14H,6,9-10H2,2-4H3/b11-7+/t12-,14+/m1/s1.
What are the key properties of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88903104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).