1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone

C9H17NO3 — CID 165440310

IUPAC1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)(CO)CC1
InChIInChI=1S/C9H17NO3/c1-8(13)10-4-2-9(6-11,7-12)3-5-10/h11-12H,2-7H2,1H3
InChIKeyCYDZRKSGQDUJNY-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.40
Rot. Bonds2

About 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone

1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 165440310) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID165440310
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)(CO)CC1
InChIInChI=1S/C9H17NO3/c1-8(13)10-4-2-9(6-11,7-12)3-5-10/h11-12H,2-7H2,1H3
InChIKeyCYDZRKSGQDUJNY-UHFFFAOYSA-N
XLogP-0.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)-4-ethylpiperidin-1-yl]ethanone;ethane
CID 145315746
1-(4,4-dimethylpiperidin-1-yl)ethanone;propane
CID 166079085
2-(1-acetyl-4-ethylpiperidin-4-yl)acetaldehyde
CID 170137640
1-[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 123601967
1-(azetidin-1-yl)ethanone
CID 14061673
1-acetyl-4-aminopiperidine-4-carboxylic acid
CID 127018755
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
1-[4-[[1-(hydroxymethyl)cyclopentyl]methylamino]piperidin-1-yl]ethanone
CID 113293617
1-(1-acetyl-4-hydroxypiperidin-4-yl)ethanone
CID 15117211
1-acetyl-3-hydroxypyrrolidine-3-carboxylic acid
CID 82411727
1-acetyl-4-(7-hydroxyheptyl)piperidine-4-carboxylic acid
CID 146658373
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone (CID 165440310) is 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(CO)(CO)CC1.
What is the InChIKey of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is CYDZRKSGQDUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(13)10-4-2-9(6-11,7-12)3-5-10/h11-12H,2-7H2,1H3.
What are the key properties of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone?
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 187.24 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 165440310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).