1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one

C16H23NO3 — CID 42891022

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one
SMILESCCC(Oc1ccccc1)C(=O)N1CCCCC1CO
InChIInChI=1S/C16H23NO3/c1-2-15(20-14-9-4-3-5-10-14)16(19)17-11-7-6-8-13(17)12-18/h3-5,9-10,13,15,18H,2,6-8,11-12H2,1H3
InChIKeyTVIDUVWKYUGIHM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.22
Rot. Bonds5

About 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one

1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one (PubChem CID 42891022) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one
PubChem CID42891022
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one
SMILESCCC(Oc1ccccc1)C(=O)N1CCCCC1CO
InChIInChI=1S/C16H23NO3/c1-2-15(20-14-9-4-3-5-10-14)16(19)17-11-7-6-8-13(17)12-18/h3-5,9-10,13,15,18H,2,6-8,11-12H2,1H3
InChIKeyTVIDUVWKYUGIHM-UHFFFAOYSA-N
XLogP2.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenoxybutanoyl)piperidine-2-carboxylic acid
CID 43092200
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-phenoxybutan-1-one
CID 79410096
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
1-(3,5-dimethylpiperidin-1-yl)-2-phenoxybutan-1-one
CID 2930941
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
methyl 1-(2-phenoxybutanoyl)piperidine-4-carboxylate
CID 3155107
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one (CID 42891022) is 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one is CCC(Oc1ccccc1)C(=O)N1CCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one?
The InChIKey is TVIDUVWKYUGIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-15(20-14-9-4-3-5-10-14)16(19)17-11-7-6-8-13(17)12-18/h3-5,9-10,13,15,18H,2,6-8,11-12H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one?
1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one has a molecular weight of 277.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-2-phenoxybutan-1-one is sourced from PubChem (CID 42891022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).