(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one

C11H21NO2 — CID 90039477

IUPAC(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)CN1CCCC(CO)C1
InChIInChI=1S/C11H21NO2/c1-9(10(2)14)6-12-5-3-4-11(7-12)8-13/h9,11,13H,3-8H2,1-2H3/t9-,11?/m0/s1
InChIKeyLGGAPZXVOJFKFL-FTNKSUMCSA-N
MW199.29 g/mol
LogP0.92
Rot. Bonds4

About (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one

(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one (PubChem CID 90039477) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
PubChem CID90039477
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)CN1CCCC(CO)C1
InChIInChI=1S/C11H21NO2/c1-9(10(2)14)6-12-5-3-4-11(7-12)8-13/h9,11,13H,3-8H2,1-2H3/t9-,11?/m0/s1
InChIKeyLGGAPZXVOJFKFL-FTNKSUMCSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-ethylbutyl)piperidin-3-yl]methanol
CID 82931010
[(3S)-1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-3-yl]methanol
CID 51980420
[1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanol
CID 64867957
[(3S)-1-ethylpiperidin-3-yl]methanol
CID 26722496
4-(aziridin-1-yl)-3-methylbutan-2-one
CID 45085269
4-[1-(2-methylpropyl)piperidin-3-yl]butan-2-one
CID 83982945
[(3R)-1-[(2S)-2-phenylpropyl]piperidin-3-yl]methanol
CID 129425520
[(3R)-1-(cyclooctylmethyl)piperidin-3-yl]methanol
CID 91565820
[1-(cyclohexylmethyl)piperidin-3-yl]methanol
CID 3488104
CID 59303854
CID 59303854
2-[(3R)-1-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 86324356
methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 112626135

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one (CID 90039477) is (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one is CC(=O)[C@@H](C)CN1CCCC(CO)C1.
What is the InChIKey of (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
The InChIKey is LGGAPZXVOJFKFL-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(10(2)14)6-12-5-3-4-11(7-12)8-13/h9,11,13H,3-8H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one?
(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one has a molecular weight of 199.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 90039477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).