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

C27H34FN2O5+ — CID 170269875

IUPAC[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+](CC)(CC)CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H33FN2O5/c1-5-30(6-2,17-23(31)35-18-20-11-9-8-10-12-20)27(13-14-27)26(33)29-24-19(4)15-21(28)16-22(24)25(32)34-7-3/h8-12,15-16H,5-7,13-14,17-18H2,1-4H3/p+1
InChIKeyPVQFODDCEPRJSG-UHFFFAOYSA-O
MW485.58 g/mol
LogP4.38
Rot. Bonds11

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

[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium (PubChem CID 170269875) has the molecular formula C27H34FN2O5+ and a molecular weight of 485.58 g/mol. Its IUPAC name is [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium.

Molecular Properties

Compound Name[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
PubChem CID170269875
Molecular FormulaC27H34FN2O5+
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+](CC)(CC)CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H33FN2O5/c1-5-30(6-2,17-23(31)35-18-20-11-9-8-10-12-20)27(13-14-27)26(33)29-24-19(4)15-21(28)16-22(24)25(32)34-7-3/h8-12,15-16H,5-7,13-14,17-18H2,1-4H3/p+1
InChIKeyPVQFODDCEPRJSG-UHFFFAOYSA-O
XLogP4.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.38
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

diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
[1-[(2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269858
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
diethyl-[1-(4-fluoro-2-methoxycarbonyl-6-methylanilino)-1-oxopropan-2-yl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269682
[2-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269884
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269871
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxopropan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269831
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The IUPAC name of [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium (CID 170269875) is [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium.
What is the SMILES notation for [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The canonical SMILES for [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium is CCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+](CC)(CC)CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
The InChIKey is PVQFODDCEPRJSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33FN2O5/c1-5-30(6-2,17-23(31)35-18-20-11-9-8-10-12-20)27(13-14-27)26(33)29-24-19(4)15-21(28)16-22(24)25(32)34-7-3/h8-12,15-16H,5-7,13-14,17-18H2,1-4H3/p+1.
What are the key properties of [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium?
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium has a molecular weight of 485.58 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium is sourced from PubChem (CID 170269875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).