[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate

C18H19Cl3N2O8 — CID 53242816

IUPAC[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate
SMILESCCOC(=O)C1(C(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19Cl3N2O8/c1-2-29-15(25)17(7-8-17)13(9-22-16(26)30-10-18(19,20)21)31-14(24)11-3-5-12(6-4-11)23(27)28/h3-6,13H,2,7-10H2,1H3,(H,22,26)
InChIKeyOBDQFKQTXPNQOG-UHFFFAOYSA-N
MW497.72 g/mol
LogP3.56
Rot. Bonds9

About [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate

[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate (PubChem CID 53242816) has the molecular formula C18H19Cl3N2O8 and a molecular weight of 497.72 g/mol. Its IUPAC name is [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate
PubChem CID53242816
Molecular FormulaC18H19Cl3N2O8
Molecular Weight497.72 g/mol
Exact Mass496.02
IUPAC Name[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate
SMILESCCOC(=O)C1(C(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19Cl3N2O8/c1-2-29-15(25)17(7-8-17)13(9-22-16(26)30-10-18(19,20)21)31-14(24)11-3-5-12(6-4-11)23(27)28/h3-6,13H,2,7-10H2,1H3,(H,22,26)
InChIKeyOBDQFKQTXPNQOG-UHFFFAOYSA-N
XLogP3.56
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.72
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate
CID 53242815
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968

Frequently Asked Questions

What is the IUPAC name of [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate?
The IUPAC name of [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate (CID 53242816) is [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate?
The canonical SMILES for [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate is CCOC(=O)C1(C(CNC(=O)OCC(Cl)(Cl)Cl)OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate?
The InChIKey is OBDQFKQTXPNQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N2O8/c1-2-29-15(25)17(7-8-17)13(9-22-16(26)30-10-18(19,20)21)31-14(24)11-3-5-12(6-4-11)23(27)28/h3-6,13H,2,7-10H2,1H3,(H,22,26).
What are the key properties of [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate?
[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate has a molecular weight of 497.72 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 53242816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).