1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone

C17H31NO3S — CID 129358817

IUPAC1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone
SMILESCC(C)(C)[C@@H]1CCN(C(=O)CSC[C@H]2CCCCO2)C[C@@H]1O
InChIInChI=1S/C17H31NO3S/c1-17(2,3)14-7-8-18(10-15(14)19)16(20)12-22-11-13-6-4-5-9-21-13/h13-15,19H,4-12H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyWEGLJQNVIBFDKK-KFWWJZLASA-N
MW329.51 g/mol
LogP2.54
Rot. Bonds4

About 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone

1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone (PubChem CID 129358817) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone
PubChem CID129358817
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone
SMILESCC(C)(C)[C@@H]1CCN(C(=O)CSC[C@H]2CCCCO2)C[C@@H]1O
InChIInChI=1S/C17H31NO3S/c1-17(2,3)14-7-8-18(10-15(14)19)16(20)12-22-11-13-6-4-5-9-21-13/h13-15,19H,4-12H2,1-3H3/t13-,14-,15+/m1/s1
InChIKeyWEGLJQNVIBFDKK-KFWWJZLASA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone with MolForge

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Related Compounds

1-[(3S)-3-methylsulfanylazepan-1-yl]-2-[[(2S)-oxan-2-yl]methylsulfanyl]ethanone
CID 124588083
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 119638279
1-(4-aminopiperidin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119375866
1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone
CID 155957890
N-(2-aminoethyl)-1-[2-(oxan-2-ylmethylsulfanyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119481570
1-(2-methylpiperazin-1-yl)-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119472660
1-[2-(aminomethyl)piperidin-1-yl]-2-(oxan-2-ylmethylsulfanyl)ethanone;hydrochloride
CID 119468814
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
N-(2-amino-2-ethylbutyl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 119642821
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
(2R)-2-(ethylsulfanylmethyl)oxane
CID 154221143

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone (CID 129358817) is 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone is CC(C)(C)[C@@H]1CCN(C(=O)CSC[C@H]2CCCCO2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone?
The InChIKey is WEGLJQNVIBFDKK-KFWWJZLASA-N. The full InChI is InChI=1S/C17H31NO3S/c1-17(2,3)14-7-8-18(10-15(14)19)16(20)12-22-11-13-6-4-5-9-21-13/h13-15,19H,4-12H2,1-3H3/t13-,14-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone?
1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone has a molecular weight of 329.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-[[(2R)-oxan-2-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 129358817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).