2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide

C20H32BrNO — CID 21268392

IUPAC2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
SMILESO=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC1CCCCCCC1
InChIInChI=1S/C20H32BrNO/c21-20-11-15-8-16(12-20)10-19(9-15,14-20)13-18(23)22-17-6-4-2-1-3-5-7-17/h15-17H,1-14H2,(H,22,23)/t15-,16-,19?,20?/m0/s1
InChIKeyHIGMSGAZBNGNMG-MVYVIFSASA-N
MW382.39 g/mol
LogP5.34
Rot. Bonds3

About 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide

2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide (PubChem CID 21268392) has the molecular formula C20H32BrNO and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
PubChem CID21268392
Molecular FormulaC20H32BrNO
Molecular Weight382.39 g/mol
Exact Mass381.17
IUPAC Name2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
SMILESO=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC1CCCCCCC1
InChIInChI=1S/C20H32BrNO/c21-20-11-15-8-16(12-20)10-19(9-15,14-20)13-18(23)22-17-6-4-2-1-3-5-7-17/h15-17H,1-14H2,(H,22,23)/t15-,16-,19?,20?/m0/s1
InChIKeyHIGMSGAZBNGNMG-MVYVIFSASA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
2-(3-bromo-1-adamantyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 5074995
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 9319608
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309
2-(3-bromo-1-adamantyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 75455602
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 98285029

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide?
The IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide (CID 21268392) is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide.
What is the SMILES notation for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide?
The canonical SMILES for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide is O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)NC1CCCCCCC1.
What is the InChIKey of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide?
The InChIKey is HIGMSGAZBNGNMG-MVYVIFSASA-N. The full InChI is InChI=1S/C20H32BrNO/c21-20-11-15-8-16(12-20)10-19(9-15,14-20)13-18(23)22-17-6-4-2-1-3-5-7-17/h15-17H,1-14H2,(H,22,23)/t15-,16-,19?,20?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide?
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide has a molecular weight of 382.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide is sourced from PubChem (CID 21268392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).