butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate

C20H23F3N2O5 — CID 90722820

IUPACbutyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
SMILESCCCCOC(=O)C(/C=N/C1CCCC1)C(=O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C20H23F3N2O5/c1-3-4-9-30-20(27)13(10-24-12-7-5-6-8-12)19(26)14-15(21)11(2)16(22)17(23)18(14)25(28)29/h10,12-13H,3-9H2,1-2H3/b24-10+
InChIKeyQJEZGKJLTWQVPZ-YSURURNPSA-N
MW428.41 g/mol
LogP4.48
Rot. Bonds9

About butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate

butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate (PubChem CID 90722820) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate.

Molecular Properties

Compound Namebutyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
PubChem CID90722820
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Namebutyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
SMILESCCCCOC(=O)C(/C=N/C1CCCC1)C(=O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C20H23F3N2O5/c1-3-4-9-30-20(27)13(10-24-12-7-5-6-8-12)19(26)14-15(21)11(2)16(22)17(23)18(14)25(28)29/h10,12-13H,3-9H2,1-2H3/b24-10+
InChIKeyQJEZGKJLTWQVPZ-YSURURNPSA-N
XLogP4.48
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 91084855
butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706141
propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate
CID 7176994
butyl 2-cyclohexyl-3-oxo-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 162038245
butyl 2-nitroacetate
CID 14288166
sodium 4-butoxycarbonyl-2-ethylhexanoate
CID 59938990

Frequently Asked Questions

What is the IUPAC name of butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
The IUPAC name of butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate (CID 90722820) is butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate.
What is the SMILES notation for butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
The canonical SMILES for butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate is CCCCOC(=O)C(/C=N/C1CCCC1)C(=O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
The InChIKey is QJEZGKJLTWQVPZ-YSURURNPSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c1-3-4-9-30-20(27)13(10-24-12-7-5-6-8-12)19(26)14-15(21)11(2)16(22)17(23)18(14)25(28)29/h10,12-13H,3-9H2,1-2H3/b24-10+.
What are the key properties of butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate?
butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate has a molecular weight of 428.41 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate is sourced from PubChem (CID 90722820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).