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

C19H22BrClO2 — CID 7846846

IUPAC(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCc1cccc(Cl)c1
InChIInChI=1S/C19H22BrClO2/c20-19-8-14-4-15(9-19)7-18(6-14,12-19)10-17(22)23-11-13-2-1-3-16(21)5-13/h1-3,5,14-15H,4,6-12H2/t14-,15+,18?,19?
InChIKeyUVPNYUJLHCJYOD-MYMYQCDVSA-N
MW397.74 g/mol
LogP5.51
Rot. Bonds4

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

(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 7846846) has the molecular formula C19H22BrClO2 and a molecular weight of 397.74 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID7846846
Molecular FormulaC19H22BrClO2
Molecular Weight397.74 g/mol
Exact Mass396.05
IUPAC Name(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCc1cccc(Cl)c1
InChIInChI=1S/C19H22BrClO2/c20-19-8-14-4-15(9-19)7-18(6-14,12-19)10-17(22)23-11-13-2-1-3-16(21)5-13/h1-3,5,14-15H,4,6-12H2/t14-,15+,18?,19?
InChIKeyUVPNYUJLHCJYOD-MYMYQCDVSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.74
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chlorophenyl)methyl 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

(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846841
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
(3-chlorophenyl)methyl 2-(1-aminocyclopentyl)acetate
CID 65127171
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate
CID 79209447
(3-chlorophenyl)methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 65127027

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 7846846) is (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is UVPNYUJLHCJYOD-MYMYQCDVSA-N. The full InChI is InChI=1S/C19H22BrClO2/c20-19-8-14-4-15(9-19)7-18(6-14,12-19)10-17(22)23-11-13-2-1-3-16(21)5-13/h1-3,5,14-15H,4,6-12H2/t14-,15+,18?,19?.
What are the key properties of (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 397.74 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 7846846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).