2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide

C16H26BrNO2 — CID 100818351

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@@H](C)NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H26BrNO2/c1-11(9-20-2)18-14(19)8-15-4-12-3-13(5-15)7-16(17,6-12)10-15/h11-13H,3-10H2,1-2H3,(H,18,19)/t11-,12-,13-,15?,16?/m1/s1
InChIKeyRLRTVSXDBGBDNP-YYVONYOCSA-N
MW344.29 g/mol
LogP3.26
Rot. Bonds5

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

2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide (PubChem CID 100818351) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
PubChem CID100818351
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@@H](C)NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H26BrNO2/c1-11(9-20-2)18-14(19)8-15-4-12-3-13(5-15)7-16(17,6-12)10-15/h11-13H,3-10H2,1-2H3,(H,18,19)/t11-,12-,13-,15?,16?/m1/s1
InChIKeyRLRTVSXDBGBDNP-YYVONYOCSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
N-[(2S)-butan-2-yl]-2-[3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-1-adamantyl]acetamide
CID 7740968
2-(3-bromo-1-adamantyl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]acetamide
CID 60535177
2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 60559230
methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
CID 4303271
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 98685276
2-(1-adamantyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79030779
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 99973609
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102
2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide (CID 100818351) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide is COC[C@@H](C)NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
The InChIKey is RLRTVSXDBGBDNP-YYVONYOCSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-11(9-20-2)18-14(19)8-15-4-12-3-13(5-15)7-16(17,6-12)10-15/h11-13H,3-10H2,1-2H3,(H,18,19)/t11-,12-,13-,15?,16?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide has a molecular weight of 344.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide is sourced from PubChem (CID 100818351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).