1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one

C16H30N2O2 — CID 72930128

IUPAC1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one
SMILESCC1(C)CN(C(=O)CCCN2CCCCC2)C[C@]1(C)O
InChIInChI=1S/C16H30N2O2/c1-15(2)12-18(13-16(15,3)20)14(19)8-7-11-17-9-5-4-6-10-17/h20H,4-13H2,1-3H3/t16-/m0/s1
InChIKeyWNVHIXXDOPGENH-INIZCTEOSA-N
MW282.43 g/mol
LogP1.87
Rot. Bonds4

About 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one

1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one (PubChem CID 72930128) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one
PubChem CID72930128
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one
SMILESCC1(C)CN(C(=O)CCCN2CCCCC2)C[C@]1(C)O
InChIInChI=1S/C16H30N2O2/c1-15(2)12-18(13-16(15,3)20)14(19)8-7-11-17-9-5-4-6-10-17/h20H,4-13H2,1-3H3/t16-/m0/s1
InChIKeyWNVHIXXDOPGENH-INIZCTEOSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one with MolForge

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Related Compounds

1-piperazin-1-yl-4-piperidin-1-ylbutan-1-one
CID 39255742
1-[4-(4-hydroxy-3,3,4-trimethylpiperidin-1-yl)-4-oxobutyl]pyrrolidin-2-one
CID 156603888
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
6-piperidin-1-ylhexan-3-one;hydrochloride
CID 175565932
methyl 4-(azocan-1-yl)butanoate
CID 43377737
5-(4,4-dimethylazepan-1-yl)pentan-2-one
CID 65282476
3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
CID 46994863
3-(azocan-1-yl)-1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propan-1-one
CID 50958689
4-(azepan-1-yl)-1-(3-phenoxyazetidin-1-yl)butan-1-one
CID 90652343
(3S,4S)-1-[4-(azepan-1-yl)butanoyl]-3-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 135088727
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
CID 156603509

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one?
The IUPAC name of 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one (CID 72930128) is 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one is CC1(C)CN(C(=O)CCCN2CCCCC2)C[C@]1(C)O.
What is the InChIKey of 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one?
The InChIKey is WNVHIXXDOPGENH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-15(2)12-18(13-16(15,3)20)14(19)8-7-11-17-9-5-4-6-10-17/h20H,4-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one?
1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one has a molecular weight of 282.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 72930128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).