[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C20H24BrClO2 — CID 7846864

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESC[C@@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1Cl
InChIInChI=1S/C20H24BrClO2/c1-13(16-4-2-3-5-17(16)22)24-18(23)11-19-7-14-6-15(8-19)10-20(21,9-14)12-19/h2-5,13-15H,6-12H2,1H3/t13-,14-,15+,19?,20?/m1/s1
InChIKeyZFKMDDIOLQHHNP-RQBCQMOYSA-N
MW411.77 g/mol
LogP6.07
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 7846864) has the molecular formula C20H24BrClO2 and a molecular weight of 411.77 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID7846864
Molecular FormulaC20H24BrClO2
Molecular Weight411.77 g/mol
Exact Mass410.06
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESC[C@@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1Cl
InChIInChI=1S/C20H24BrClO2/c1-13(16-4-2-3-5-17(16)22)24-18(23)11-19-7-14-6-15(8-19)10-20(21,9-14)12-19/h2-5,13-15H,6-12H2,1H3/t13-,14-,15+,19?,20?/m1/s1
InChIKeyZFKMDDIOLQHHNP-RQBCQMOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.77
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate 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

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[(1S)-1-(2-chlorophenyl)ethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190987
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 98685276
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 46618366
(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846846
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
CID 7919987
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 7846864) is [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is C[C@@H](OC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is ZFKMDDIOLQHHNP-RQBCQMOYSA-N. The full InChI is InChI=1S/C20H24BrClO2/c1-13(16-4-2-3-5-17(16)22)24-18(23)11-19-7-14-6-15(8-19)10-20(21,9-14)12-19/h2-5,13-15H,6-12H2,1H3/t13-,14-,15+,19?,20?/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 411.77 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 7846864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).