3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium

C13H22NO3+ — CID 22299463

IUPAC3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
SMILESCCOC(=O)c1ccc(CC([NH3+])(CC)CC)o1
InChIInChI=1S/C13H21NO3/c1-4-13(14,5-2)9-10-7-8-11(17-10)12(15)16-6-3/h7-8H,4-6,9,14H2,1-3H3/p+1
InChIKeyVSCDSIYQONYBRO-UHFFFAOYSA-O
MW240.32 g/mol
LogP1.80
Rot. Bonds6

About 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium

3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium (PubChem CID 22299463) has the molecular formula C13H22NO3+ and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium.

Molecular Properties

Compound Name3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
PubChem CID22299463
Molecular FormulaC13H22NO3+
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
SMILESCCOC(=O)c1ccc(CC([NH3+])(CC)CC)o1
InChIInChI=1S/C13H21NO3/c1-4-13(14,5-2)9-10-7-8-11(17-10)12(15)16-6-3/h7-8H,4-6,9,14H2,1-3H3/p+1
InChIKeyVSCDSIYQONYBRO-UHFFFAOYSA-O
XLogP1.80
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
CID 59336416
ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
CID 56971831
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-[(4-methylmorpholin-4-ium-4-yl)methyl]furan-2-carboxylate
CID 948709
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417
ethyl 5-[[4-(methoxymethyl)phenoxy]methyl]furan-2-carboxylate
CID 10017085
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193
tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate
CID 170907840
ethyl 5-[[chloro(triphenyl)-λ5-phosphanyl]methyl]furan-2-carboxylate
CID 139792622

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium?
The IUPAC name of 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium (CID 22299463) is 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium.
What is the SMILES notation for 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium?
The canonical SMILES for 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium is CCOC(=O)c1ccc(CC([NH3+])(CC)CC)o1.
What is the InChIKey of 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium?
The InChIKey is VSCDSIYQONYBRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NO3/c1-4-13(14,5-2)9-10-7-8-11(17-10)12(15)16-6-3/h7-8H,4-6,9,14H2,1-3H3/p+1.
What are the key properties of 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium?
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium has a molecular weight of 240.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium is sourced from PubChem (CID 22299463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).