[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium

C16H22FN2O3+ — CID 155693070

IUPAC[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium
SMILESCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([NH+](C)C)CCC1
InChIInChI=1S/C16H21FN2O3/c1-10-8-11(17)9-12(14(20)22-4)13(10)18-15(21)16(19(2)3)6-5-7-16/h8-9H,5-7H2,1-4H3,(H,18,21)/p+1
InChIKeyRPNGPGWQQQBSJY-UHFFFAOYSA-O
MW309.36 g/mol
LogP0.93
Rot. Bonds4

About [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium

[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium (PubChem CID 155693070) has the molecular formula C16H22FN2O3+ and a molecular weight of 309.36 g/mol. Its IUPAC name is [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium.

Molecular Properties

Compound Name[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium
PubChem CID155693070
Molecular FormulaC16H22FN2O3+
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium
SMILESCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([NH+](C)C)CCC1
InChIInChI=1S/C16H21FN2O3/c1-10-8-11(17)9-12(14(20)22-4)13(10)18-15(21)16(19(2)3)6-5-7-16/h8-9H,5-7H2,1-4H3,(H,18,21)/p+1
InChIKeyRPNGPGWQQQBSJY-UHFFFAOYSA-O
XLogP0.93
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
CID 155692975
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-[(1-aminocyclobutanecarbonyl)amino]-5-fluorobenzoate
CID 81179732
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
CID 155692859
methyl 5-chloro-3-methyl-2-[[1-(1-methylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693085
N-(4-fluoro-2,6-dimethylphenyl)-1-(1-methylazepan-1-ium-1-yl)cyclobutane-1-carboxamide
CID 155692399
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
CID 161293843

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium?
The IUPAC name of [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium (CID 155693070) is [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium.
What is the SMILES notation for [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium?
The canonical SMILES for [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium is COC(=O)c1cc(F)cc(C)c1NC(=O)C1([NH+](C)C)CCC1.
What is the InChIKey of [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium?
The InChIKey is RPNGPGWQQQBSJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21FN2O3/c1-10-8-11(17)9-12(14(20)22-4)13(10)18-15(21)16(19(2)3)6-5-7-16/h8-9H,5-7H2,1-4H3,(H,18,21)/p+1.
What are the key properties of [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium?
[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium has a molecular weight of 309.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium is sourced from PubChem (CID 155693070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).