[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium

C11H18NO3+ — CID 919267

IUPAC[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
SMILESCOC(=O)c1ccc([C@H](C)[N+](C)(C)C)o1
InChIInChI=1S/C11H18NO3/c1-8(12(2,3)4)9-6-7-10(15-9)11(13)14-5/h6-8H,1-5H3/q+1/t8-/m0/s1
InChIKeyIOKDMKGPWZXEHN-QMMMGPOBSA-N
MW212.27 g/mol
LogP1.83
Rot. Bonds3

About [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium

[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium (PubChem CID 919267) has the molecular formula C11H18NO3+ and a molecular weight of 212.27 g/mol. Its IUPAC name is [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
PubChem CID919267
Molecular FormulaC11H18NO3+
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
SMILESCOC(=O)c1ccc([C@H](C)[N+](C)(C)C)o1
InChIInChI=1S/C11H18NO3/c1-8(12(2,3)4)9-6-7-10(15-9)11(13)14-5/h6-8H,1-5H3/q+1/t8-/m0/s1
InChIKeyIOKDMKGPWZXEHN-QMMMGPOBSA-N
XLogP1.83
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-[1-(2,2-difluoroethoxy)ethyl]furan-2-carboxylate
CID 82003998
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 5-[(5-bromofuran-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106945906
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium?
The IUPAC name of [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium (CID 919267) is [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium.
What is the SMILES notation for [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium?
The canonical SMILES for [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium is COC(=O)c1ccc([C@H](C)[N+](C)(C)C)o1.
What is the InChIKey of [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium?
The InChIKey is IOKDMKGPWZXEHN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18NO3/c1-8(12(2,3)4)9-6-7-10(15-9)11(13)14-5/h6-8H,1-5H3/q+1/t8-/m0/s1.
What are the key properties of [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium?
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium has a molecular weight of 212.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium is sourced from PubChem (CID 919267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).