(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C25H32NO3S+ — CID 25031472

IUPAC(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC[N+]1(Cc2ccccc2)CC2C(COC(=O)C(O)(c3cccs3)C3CCCC3)C2C1
InChIInChI=1S/C25H32NO3S/c1-26(14-18-8-3-2-4-9-18)15-20-21(16-26)22(20)17-29-24(27)25(28,19-10-5-6-11-19)23-12-7-13-30-23/h2-4,7-9,12-13,19-22,28H,5-6,10-11,14-17H2,1H3/q+1
InChIKeyNRKXWNVZIZVHFT-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.19
Rot. Bonds7

About (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 25031472) has the molecular formula C25H32NO3S+ and a molecular weight of 426.60 g/mol. Its IUPAC name is (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID25031472
Molecular FormulaC25H32NO3S+
Molecular Weight426.60 g/mol
Exact Mass426.21
IUPAC Name(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC[N+]1(Cc2ccccc2)CC2C(COC(=O)C(O)(c3cccs3)C3CCCC3)C2C1
InChIInChI=1S/C25H32NO3S/c1-26(14-18-8-3-2-4-9-18)15-20-21(16-26)22(20)17-29-24(27)25(28,19-10-5-6-11-19)23-12-7-13-30-23/h2-4,7-9,12-13,19-22,28H,5-6,10-11,14-17H2,1H3/q+1
InChIKeyNRKXWNVZIZVHFT-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate 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

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 19817183
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
benzyl 8-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 11684216
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 10281378
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[1-methyl-1-(2-phenylethyl)pyrrolidin-1-ium-2-yl]methyl (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371141
(3-benzyl-3-methyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-cyclohexyloxy-2-phenylacetate
CID 87605857

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 25031472) is (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is C[N+]1(Cc2ccccc2)CC2C(COC(=O)C(O)(c3cccs3)C3CCCC3)C2C1.
What is the InChIKey of (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is NRKXWNVZIZVHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO3S/c1-26(14-18-8-3-2-4-9-18)15-20-21(16-26)22(20)17-29-24(27)25(28,19-10-5-6-11-19)23-12-7-13-30-23/h2-4,7-9,12-13,19-22,28H,5-6,10-11,14-17H2,1H3/q+1.
What are the key properties of (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 426.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 25031472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).