2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide

C17H26BrNO — CID 18313532

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NC1CCCC1
InChIInChI=1S/C17H26BrNO/c18-17-8-12-5-13(9-17)7-16(6-12,11-17)10-15(20)19-14-3-1-2-4-14/h12-14H,1-11H2,(H,19,20)/t12-,13-,16?,17?/m1/s1
InChIKeyZPBBYWARRDVCMA-QJRTVWDNSA-N
MW340.31 g/mol
LogP4.17
Rot. Bonds3

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide (PubChem CID 18313532) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
PubChem CID18313532
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NC1CCCC1
InChIInChI=1S/C17H26BrNO/c18-17-8-12-5-13(9-17)7-16(6-12,11-17)10-15(20)19-14-3-1-2-4-14/h12-14H,1-11H2,(H,19,20)/t12-,13-,16?,17?/m1/s1
InChIKeyZPBBYWARRDVCMA-QJRTVWDNSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.17
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-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
[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-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide (CID 18313532) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NC1CCCC1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide?
The InChIKey is ZPBBYWARRDVCMA-QJRTVWDNSA-N. The full InChI is InChI=1S/C17H26BrNO/c18-17-8-12-5-13(9-17)7-16(6-12,11-17)10-15(20)19-14-3-1-2-4-14/h12-14H,1-11H2,(H,19,20)/t12-,13-,16?,17?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide has a molecular weight of 340.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide is sourced from PubChem (CID 18313532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).