1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate

C13H19NO6 — CID 134240325

IUPAC1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCCNC(=O)OC
InChIInChI=1S/C13H19NO6/c1-4-9-8-13(9,10(15)19-5-2)11(16)20-7-6-14-12(17)18-3/h4,9H,1,5-8H2,2-3H3,(H,14,17)
InChIKeyZIMWBLKXXVQTRJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.64
Rot. Bonds7

About 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate

1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 134240325) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID134240325
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCCNC(=O)OC
InChIInChI=1S/C13H19NO6/c1-4-9-8-13(9,10(15)19-5-2)11(16)20-7-6-14-12(17)18-3/h4,9H,1,5-8H2,2-3H3,(H,14,17)
InChIKeyZIMWBLKXXVQTRJ-UHFFFAOYSA-N
XLogP0.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411
benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
CID 20504379
ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate
CID 122379374
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate (CID 134240325) is 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate is C=CC1CC1(C(=O)OCC)C(=O)OCCNC(=O)OC.
What is the InChIKey of 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is ZIMWBLKXXVQTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-4-9-8-13(9,10(15)19-5-2)11(16)20-7-6-14-12(17)18-3/h4,9H,1,5-8H2,2-3H3,(H,14,17).
What are the key properties of 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate?
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 134240325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).