methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate

C21H28N3O3+ — CID 157152484

IUPACmethyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([N+]3(CC)CCCCC3)CC2)c(C(=O)OC)c1
InChIInChI=1S/C21H27N3O3/c1-5-24(11-7-6-8-12-24)21(9-10-21)20(26)23-18-15(2)13-16(22-3)14-17(18)19(25)27-4/h13-14H,5-12H2,1-2,4H3/p+1
InChIKeyOQGRRKHQPYEPIJ-UHFFFAOYSA-O
MW370.47 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate

methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate (PubChem CID 157152484) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
PubChem CID157152484
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Namemethyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([N+]3(CC)CCCCC3)CC2)c(C(=O)OC)c1
InChIInChI=1S/C21H27N3O3/c1-5-24(11-7-6-8-12-24)21(9-10-21)20(26)23-18-15(2)13-16(22-3)14-17(18)19(25)27-4/h13-14H,5-12H2,1-2,4H3/p+1
InChIKeyOQGRRKHQPYEPIJ-UHFFFAOYSA-O
XLogP3.82
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
1-(1-ethylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 159612889
1-(1-ethylazepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 160848987
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158491932
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate?
The IUPAC name of methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate (CID 157152484) is methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate.
What is the SMILES notation for methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate?
The canonical SMILES for methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate is [C-]#[N+]c1cc(C)c(NC(=O)C2([N+]3(CC)CCCCC3)CC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate?
The InChIKey is OQGRRKHQPYEPIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-5-24(11-7-6-8-12-24)21(9-10-21)20(26)23-18-15(2)13-16(22-3)14-17(18)19(25)27-4/h13-14H,5-12H2,1-2,4H3/p+1.
What are the key properties of methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate?
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate has a molecular weight of 370.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate is sourced from PubChem (CID 157152484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).