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

C21H32BrNO3 — CID 7846853

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC1CCCCCC1
InChIInChI=1S/C21H32BrNO3/c22-21-10-15-7-16(11-21)9-20(8-15,14-21)12-19(25)26-13-18(24)23-17-5-3-1-2-4-6-17/h15-17H,1-14H2,(H,23,24)/t15-,16+,20?,21?
InChIKeyBFQVAKKNUIWFSE-XBLGPDGASA-N
MW426.40 g/mol
LogP4.49
Rot. Bonds5

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

[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 7846853) has the molecular formula C21H32BrNO3 and a molecular weight of 426.40 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID7846853
Molecular FormulaC21H32BrNO3
Molecular Weight426.40 g/mol
Exact Mass425.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC1CCCCCC1
InChIInChI=1S/C21H32BrNO3/c22-21-10-15-7-16(11-21)9-20(8-15,14-21)12-19(25)26-13-18(24)23-17-5-3-1-2-4-6-17/h15-17H,1-14H2,(H,23,24)/t15-,16+,20?,21?
InChIKeyBFQVAKKNUIWFSE-XBLGPDGASA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 9319608
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 23376803
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98309446
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 23327099
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 2377224
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98325811
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 7846853) is [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is BFQVAKKNUIWFSE-XBLGPDGASA-N. The full InChI is InChI=1S/C21H32BrNO3/c22-21-10-15-7-16(11-21)9-20(8-15,14-21)12-19(25)26-13-18(24)23-17-5-3-1-2-4-6-17/h15-17H,1-14H2,(H,23,24)/t15-,16+,20?,21?.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 426.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 7846853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).