cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate

C20H23N3O5 — CID 140540647

IUPACcis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCO/N=C/C(C)=C/[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C
InChIInChI=1S/C20H23N3O5/c1-6-8-22-12-16(24)23(19(22)26)13-27-18(25)17-15(20(17,4)5)10-14(3)11-21-28-9-7-2/h1-2,10-11,15,17H,8-9,12-13H2,3-5H3/b14-10+,21-11+/t15-,17+/m1/s1
InChIKeyUNHQKXVRARWYOA-YSIQZOCISA-N
MW385.42 g/mol
LogP1.24
Rot. Bonds8

About cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate

cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 140540647) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID140540647
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namecis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC#CCO/N=C/C(C)=C/[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C
InChIInChI=1S/C20H23N3O5/c1-6-8-22-12-16(24)23(19(22)26)13-27-18(25)17-15(20(17,4)5)10-14(3)11-21-28-9-7-2/h1-2,10-11,15,17H,8-9,12-13H2,3-5H3/b14-10+,21-11+/t15-,17+/m1/s1
InChIKeyUNHQKXVRARWYOA-YSIQZOCISA-N
XLogP1.24
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-propan-2-yloxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540651
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 25193219
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3S)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 59035227
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(Z)-2-chloro-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 89037715
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 3-[(E)-3-(methoxyamino)-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 173467142
trans-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-3-[(E)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739832
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
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87401301
trans-(1,3-dioxoisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(prop-2-ynoxyiminomethyl)cyclopropane-1-carboxylate
CID 54047419
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604
(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethylbutanoate
CID 149119004

Frequently Asked Questions

What is the IUPAC name of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate (CID 140540647) is cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate is C#CCO/N=C/C(C)=C/[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C.
What is the InChIKey of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is UNHQKXVRARWYOA-YSIQZOCISA-N. The full InChI is InChI=1S/C20H23N3O5/c1-6-8-22-12-16(24)23(19(22)26)13-27-18(25)17-15(20(17,4)5)10-14(3)11-21-28-9-7-2/h1-2,10-11,15,17H,8-9,12-13H2,3-5H3/b14-10+,21-11+/t15-,17+/m1/s1.
What are the key properties of cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate?
cis-(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 1.24, 8 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,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140540647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).