[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C18H22BrNO3 — CID 7846800

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H22BrNO3/c19-18-7-12-4-13(8-18)6-17(5-12,11-18)9-16(22)23-10-15(21)14-2-1-3-20-14/h1-3,12-13,20H,4-11H2/t12-,13+,17?,18?
InChIKeyKNGIZLNHCSDMIW-NLKGSNSHSA-N
MW380.28 g/mol
LogP3.86
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 7846800) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID7846800
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H22BrNO3/c19-18-7-12-4-13(8-18)6-17(5-12,11-18)9-16(22)23-10-15(21)14-2-1-3-20-14/h1-3,12-13,20H,4-11H2/t12-,13+,17?,18?
InChIKeyKNGIZLNHCSDMIW-NLKGSNSHSA-N
XLogP3.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(1H-pyrrol-2-yl)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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate
CID 7695381
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
(3-chlorophenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846846
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 55318315
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
(2,5-dimethylphenyl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846841
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[(1R)-1-(2-chlorophenyl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846864
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 9319608
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 7846800) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is KNGIZLNHCSDMIW-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-18-7-12-4-13(8-18)6-17(5-12,11-18)9-16(22)23-10-15(21)14-2-1-3-20-14/h1-3,12-13,20H,4-11H2/t12-,13+,17?,18?.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 380.28 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 7846800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).