diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium

C26H32FN2O5+ — CID 170269678

IUPACdiethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCC[N+](CC)(CC(=O)OCc1ccccc1)C1(C(=O)Nc2c(C)cc(F)cc2C(=O)OC)CC1
InChIInChI=1S/C26H31FN2O5/c1-5-29(6-2,16-22(30)34-17-19-10-8-7-9-11-19)26(12-13-26)25(32)28-23-18(3)14-20(27)15-21(23)24(31)33-4/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3/p+1
InChIKeyRDKNNDONHMRLFP-UHFFFAOYSA-O
MW471.55 g/mol
LogP3.99
Rot. Bonds10

About diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium

diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269678) has the molecular formula C26H32FN2O5+ and a molecular weight of 471.55 g/mol. Its IUPAC name is diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Namediethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269678
Molecular FormulaC26H32FN2O5+
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Namediethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCC[N+](CC)(CC(=O)OCc1ccccc1)C1(C(=O)Nc2c(C)cc(F)cc2C(=O)OC)CC1
InChIInChI=1S/C26H31FN2O5/c1-5-29(6-2,16-22(30)34-17-19-10-8-7-9-11-19)26(12-13-26)25(32)28-23-18(3)14-20(27)15-21(23)24(31)33-4/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3/p+1
InChIKeyRDKNNDONHMRLFP-UHFFFAOYSA-O
XLogP3.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269858
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269760
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxopentan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269686
[1-(4-chloro-2-methoxycarbonyl-6-methylanilino)-1-oxobutan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269688
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269678) is diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium is CC[N+](CC)(CC(=O)OCc1ccccc1)C1(C(=O)Nc2c(C)cc(F)cc2C(=O)OC)CC1.
What is the InChIKey of diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is RDKNNDONHMRLFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31FN2O5/c1-5-29(6-2,16-22(30)34-17-19-10-8-7-9-11-19)26(12-13-26)25(32)28-23-18(3)14-20(27)15-21(23)24(31)33-4/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3/p+1.
What are the key properties of diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium?
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 471.55 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).