methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate

C20H28N3O3+ — CID 159934084

IUPACmethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C(CC)[N+]2(CC)CCCC2)c(C(=O)OC)c1
InChIInChI=1S/C20H27N3O3/c1-6-17(23(7-2)10-8-9-11-23)19(24)22-18-14(3)12-15(21-4)13-16(18)20(25)26-5/h12-13,17H,6-11H2,1-3,5H3/p+1
InChIKeyLOLXBPPJDQFDQM-UHFFFAOYSA-O
MW358.46 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate

methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate (PubChem CID 159934084) has the molecular formula C20H28N3O3+ and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
PubChem CID159934084
Molecular FormulaC20H28N3O3+
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Namemethyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C(CC)[N+]2(CC)CCCC2)c(C(=O)OC)c1
InChIInChI=1S/C20H27N3O3/c1-6-17(23(7-2)10-8-9-11-23)19(24)22-18-14(3)12-15(21-4)13-16(18)20(25)26-5/h12-13,17H,6-11H2,1-3,5H3/p+1
InChIKeyLOLXBPPJDQFDQM-UHFFFAOYSA-O
XLogP3.68
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.68
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-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
ethyl 2-[[2-(1-ethylazepan-1-ium-1-yl)acetyl]amino]-5-isocyano-3-methylbenzoate
CID 160989261
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
methyl 3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]butanoylamino]benzoate
CID 170269593
ethyl 5-chloro-3-methyl-2-[2-(1-methylpyrrolidin-1-ium-1-yl)butanoylamino]benzoate
CID 155692825

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate?
The IUPAC name of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate (CID 159934084) is methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate.
What is the SMILES notation for methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate?
The canonical SMILES for methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate is [C-]#[N+]c1cc(C)c(NC(=O)C(CC)[N+]2(CC)CCCC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate?
The InChIKey is LOLXBPPJDQFDQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3/c1-6-17(23(7-2)10-8-9-11-23)19(24)22-18-14(3)12-15(21-4)13-16(18)20(25)26-5/h12-13,17H,6-11H2,1-3,5H3/p+1.
What are the key properties of methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate?
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate has a molecular weight of 358.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate is sourced from PubChem (CID 159934084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).