trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C17H22N2O4 — CID 16722127

IUPACtrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C1=O
InChIInChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1
InChIKeyVPRAQYXPZIFIOH-JSGCOSHPSA-N
MW318.37 g/mol
LogP1.62
Rot. Bonds5

About trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 16722127) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID16722127
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametrans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C1=O
InChIInChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1
InChIKeyVPRAQYXPZIFIOH-JSGCOSHPSA-N
XLogP1.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 123622
CID 123622
CID 16722126
CID 16722126
CID 59035215
CID 59035215
CID 59035222
CID 59035222
CID 59035227
CID 59035227
CID 86739826
CID 86739826
CID 86739832
CID 86739832
CID 86740320
CID 86740320
CID 88103162
CID 88103162
CID 88631114
CID 88631114
CID 139942036
CID 139942036
CID 141955329
CID 141955329

Frequently Asked Questions

What is the IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 16722127) is trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CCN1CC(=O)N(COC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C1=O.
What is the InChIKey of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is VPRAQYXPZIFIOH-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1.
What are the key properties of trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 16722127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).