[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

C21H29BrN2O3 — CID 98309446

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
SMILESN#CC1(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CCCCC1
InChIInChI=1S/C21H29BrN2O3/c22-20-9-15-6-16(10-20)8-19(7-15,13-20)11-18(26)27-12-17(25)24-21(14-23)4-2-1-3-5-21/h15-16H,1-13H2,(H,24,25)/t15-,16-,19?,20?/m1/s1
InChIKeyXKSPTTHMAWMYGQ-JZFKGDSASA-N
MW437.38 g/mol
LogP4.00
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 98309446) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
PubChem CID98309446
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
SMILESN#CC1(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CCCCC1
InChIInChI=1S/C21H29BrN2O3/c22-20-9-15-6-16(10-20)8-19(7-15,13-20)11-18(26)27-12-17(25)24-21(14-23)4-2-1-3-5-21/h15-16H,1-13H2,(H,24,25)/t15-,16-,19?,20?/m1/s1
InChIKeyXKSPTTHMAWMYGQ-JZFKGDSASA-N
XLogP4.00
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,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-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 23327099
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717691
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039921
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 18206853
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736550
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187170
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (CID 98309446) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is N#CC1(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is XKSPTTHMAWMYGQ-JZFKGDSASA-N. The full InChI is InChI=1S/C21H29BrN2O3/c22-20-9-15-6-16(10-20)8-19(7-15,13-20)11-18(26)27-12-17(25)24-21(14-23)4-2-1-3-5-21/h15-16H,1-13H2,(H,24,25)/t15-,16-,19?,20?/m1/s1.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 437.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 98309446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).