dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium

C16H22NO3+ — CID 7033522

IUPACdimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
SMILESCc1ccc2oc(C(=O)O[C@@H](C)CC[NH+](C)C)cc2c1
InChIInChI=1S/C16H21NO3/c1-11-5-6-14-13(9-11)10-15(20-14)16(18)19-12(2)7-8-17(3)4/h5-6,9-10,12H,7-8H2,1-4H3/p+1/t12-/m0/s1
InChIKeyKYKZCIKYSHYUDH-LBPRGKRZSA-O
MW276.36 g/mol
LogP1.82
Rot. Bonds5

About dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium

dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium (PubChem CID 7033522) has the molecular formula C16H22NO3+ and a molecular weight of 276.36 g/mol. Its IUPAC name is dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium.

Molecular Properties

Compound Namedimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
PubChem CID7033522
Molecular FormulaC16H22NO3+
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Namedimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
SMILESCc1ccc2oc(C(=O)O[C@@H](C)CC[NH+](C)C)cc2c1
InChIInChI=1S/C16H21NO3/c1-11-5-6-14-13(9-11)10-15(20-14)16(18)19-12(2)7-8-17(3)4/h5-6,9-10,12H,7-8H2,1-4H3/p+1/t12-/m0/s1
InChIKeyKYKZCIKYSHYUDH-LBPRGKRZSA-O
XLogP1.82
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]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

[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
CID 45067897
4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
CID 91575458
4-amino-2-methyl-1-(5-methyl-1-benzofuran-2-yl)butan-1-one
CID 114737056
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium
CID 3756799
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
N-(2-hydroxypropyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 62335366
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 113272749

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
The IUPAC name of dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium (CID 7033522) is dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium.
What is the SMILES notation for dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
The canonical SMILES for dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium is Cc1ccc2oc(C(=O)O[C@@H](C)CC[NH+](C)C)cc2c1.
What is the InChIKey of dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
The InChIKey is KYKZCIKYSHYUDH-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H21NO3/c1-11-5-6-14-13(9-11)10-15(20-14)16(18)19-12(2)7-8-17(3)4/h5-6,9-10,12H,7-8H2,1-4H3/p+1/t12-/m0/s1.
What are the key properties of dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium?
dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium has a molecular weight of 276.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium is sourced from PubChem (CID 7033522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).