(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium

C13H18NO3+ — CID 3797083

IUPAC(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)Cc1ccc(C(=O)OC)o1
InChIInChI=1S/C13H17NO3/c1-4-8-14(9-5-2)10-11-6-7-12(17-11)13(15)16-3/h4-7H,1-2,8-10H2,3H3/p+1
InChIKeyRYNJAYSVVGQUKW-UHFFFAOYSA-O
MW236.29 g/mol
LogP0.82
Rot. Bonds7

About (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium

(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium (PubChem CID 3797083) has the molecular formula C13H18NO3+ and a molecular weight of 236.29 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium
PubChem CID3797083
Molecular FormulaC13H18NO3+
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium
SMILESC=CC[NH+](CC=C)Cc1ccc(C(=O)OC)o1
InChIInChI=1S/C13H17NO3/c1-4-8-14(9-5-2)10-11-6-7-12(17-11)13(15)16-3/h4-7H,1-2,8-10H2,3H3/p+1
InChIKeyRYNJAYSVVGQUKW-UHFFFAOYSA-O
XLogP0.82
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[(5-methoxycarbonylfuran-2-yl)methyl]azanium
CID 9038677
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
methyl 5-[[(1R)-2-oxocyclopentyl]methyl]furan-2-carboxylate
CID 805526
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
methyl 5-[[(2-methylcyclopropyl)amino]methyl]furan-2-carboxylate
CID 62396348
methyl 5-[(2-fluoroprop-2-enoylamino)methyl]furan-2-carboxylate
CID 167803726
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium (CID 3797083) is (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium is C=CC[NH+](CC=C)Cc1ccc(C(=O)OC)o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium?
The InChIKey is RYNJAYSVVGQUKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NO3/c1-4-8-14(9-5-2)10-11-6-7-12(17-11)13(15)16-3/h4-7H,1-2,8-10H2,3H3/p+1.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium?
(5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium has a molecular weight of 236.29 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 3797083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).