[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C11H14Cl2N2O4 — CID 2627415

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C11H14Cl2N2O4/c1-3-4-14-9(18)15-7(16)5-19-8(17)10(2)6-11(10,12)13/h3H,1,4-6H2,2H3,(H2,14,15,16,18)/t10-/m0/s1
InChIKeyADVCSYMCEZNCJI-JTQLQIEISA-N
MW309.15 g/mol
LogP1.13
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2627415) has the molecular formula C11H14Cl2N2O4 and a molecular weight of 309.15 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2627415
Molecular FormulaC11H14Cl2N2O4
Molecular Weight309.15 g/mol
Exact Mass308.03
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl
InChIInChI=1S/C11H14Cl2N2O4/c1-3-4-14-9(18)15-7(16)5-19-8(17)10(2)6-11(10,12)13/h3H,1,4-6H2,2H3,(H2,14,15,16,18)/t10-/m0/s1
InChIKeyADVCSYMCEZNCJI-JTQLQIEISA-N
XLogP1.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619024
[2-(methylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319053
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454539
[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2389027
[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3634157
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2R)-2-(1-adamantyl)-2-bromoacetate
CID 8008068
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3884342
N-(prop-2-enylcarbamoyl)but-3-enamide
CID 87949156
methyl 4-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454627
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454480

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2627415) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C=CCNC(=O)NC(=O)COC(=O)[C@]1(C)CC1(Cl)Cl.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ADVCSYMCEZNCJI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14Cl2N2O4/c1-3-4-14-9(18)15-7(16)5-19-8(17)10(2)6-11(10,12)13/h3H,1,4-6H2,2H3,(H2,14,15,16,18)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 309.15 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2627415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).