1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one

C17H25NO2 — CID 27473703

IUPAC1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C17H25NO2/c1-14-11-15(2)13-18(12-14)17(19)9-6-10-20-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3/t14-,15+
InChIKeyRWTDQLZTAINUSS-GASCZTMLSA-N
MW275.39 g/mol
LogP3.35
Rot. Bonds5

About 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 27473703) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
PubChem CID27473703
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C17H25NO2/c1-14-11-15(2)13-18(12-14)17(19)9-6-10-20-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3/t14-,15+
InChIKeyRWTDQLZTAINUSS-GASCZTMLSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110657807
1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91773834
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-phenoxybutan-1-one
CID 70781209
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 72863375
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one (CID 27473703) is 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one is C[C@@H]1C[C@H](C)CN(C(=O)CCCOc2ccccc2)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is RWTDQLZTAINUSS-GASCZTMLSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-11-15(2)13-18(12-14)17(19)9-6-10-20-16-7-4-3-5-8-16/h3-5,7-8,14-15H,6,9-13H2,1-2H3/t14-,15+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one?
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 27473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).