[(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate

C26H27NO3S — CID 24894818

IUPAC[(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate
SMILESCC(c1ccccc1)C(C(=O)OC1C2CC[C@@H]1NC2)(c1ccccc1)c1sccc1O
InChIInChI=1S/C26H27NO3S/c1-17(18-8-4-2-5-9-18)26(20-10-6-3-7-11-20,24-22(28)14-15-31-24)25(29)30-23-19-12-13-21(23)27-16-19/h2-11,14-15,17,19,21,23,27-28H,12-13,16H2,1H3/t17?,19?,21-,23?,26?/m0/s1
InChIKeyJTXJCJZHEXVYCO-LEDXRGQXSA-N
MW433.57 g/mol
LogP4.84
Rot. Bonds6

About [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate

[(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate (PubChem CID 24894818) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate.

Molecular Properties

Compound Name[(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate
PubChem CID24894818
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name[(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate
SMILESCC(c1ccccc1)C(C(=O)OC1C2CC[C@@H]1NC2)(c1ccccc1)c1sccc1O
InChIInChI=1S/C26H27NO3S/c1-17(18-8-4-2-5-9-18)26(20-10-6-3-7-11-20,24-22(28)14-15-31-24)25(29)30-23-19-12-13-21(23)27-16-19/h2-11,14-15,17,19,21,23,27-28H,12-13,16H2,1H3/t17?,19?,21-,23?,26?/m0/s1
InChIKeyJTXJCJZHEXVYCO-LEDXRGQXSA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate 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-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate
CID 24894820
(1S,4S)-7-benzhydryloxy-2-azabicyclo[2.2.1]heptane
CID 67787812
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
[1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 152769984
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 158182111
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469893
(1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 74892078
1,1,2-triphenylpropane-1-thiol
CID 174950474
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine
CID 70201126

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate?
The IUPAC name of [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate (CID 24894818) is [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate.
What is the SMILES notation for [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate?
The canonical SMILES for [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate is CC(c1ccccc1)C(C(=O)OC1C2CC[C@@H]1NC2)(c1ccccc1)c1sccc1O.
What is the InChIKey of [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate?
The InChIKey is JTXJCJZHEXVYCO-LEDXRGQXSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-17(18-8-4-2-5-9-18)26(20-10-6-3-7-11-20,24-22(28)14-15-31-24)25(29)30-23-19-12-13-21(23)27-16-19/h2-11,14-15,17,19,21,23,27-28H,12-13,16H2,1H3/t17?,19?,21-,23?,26?/m0/s1.
What are the key properties of [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate?
[(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate has a molecular weight of 433.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-azabicyclo[2.2.1]heptan-7-yl] 2-(3-hydroxythiophen-2-yl)-2,3-diphenylbutanoate is sourced from PubChem (CID 24894818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).