ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C20H17F3N2O5 — CID 86304821

IUPACethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2ccccc2[N+](=O)[O-])CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O5/c1-2-30-18(27)19(17(26)24-15-5-3-4-6-16(15)25(28)29)11-14(19)12-7-9-13(10-8-12)20(21,22)23/h3-10,14H,2,11H2,1H3,(H,24,26)
InChIKeyTZAZWPZBVRGSLZ-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.29
Rot. Bonds6

About ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 86304821) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID86304821
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Nameethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2ccccc2[N+](=O)[O-])CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O5/c1-2-30-18(27)19(17(26)24-15-5-3-4-6-16(15)25(28)29)11-14(19)12-7-9-13(10-8-12)20(21,22)23/h3-10,14H,2,11H2,1H3,(H,24,26)
InChIKeyTZAZWPZBVRGSLZ-UHFFFAOYSA-N
XLogP4.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990445
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
ethyl 5-(3-nitro-2-pyridinyl)-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
CID 122223797
1-ethoxycarbonyl-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 46935229
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
diethyl (3aS,6R)-6-[4-(trifluoromethyl)phenyl]-3,3a,4,6-tetrahydrocyclopenta[c][1,2]oxazole-5,5-dicarboxylate
CID 100971862
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 86304821) is ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(C(=O)Nc2ccccc2[N+](=O)[O-])CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is TZAZWPZBVRGSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-2-30-18(27)19(17(26)24-15-5-3-4-6-16(15)25(28)29)11-14(19)12-7-9-13(10-8-12)20(21,22)23/h3-10,14H,2,11H2,1H3,(H,24,26).
What are the key properties of ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-nitrophenyl)carbamoyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 86304821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).