1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one

C15H22N2O2S — CID 70724330

IUPAC1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one
SMILESN[C@@H]1CCN(C(=O)CCSCc2ccccc2)C[C@H]1O
InChIInChI=1S/C15H22N2O2S/c16-13-6-8-17(10-14(13)18)15(19)7-9-20-11-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11,16H2/t13-,14-/m1/s1
InChIKeySDJFPMLCJWILQV-ZIAGYGMSSA-N
MW294.42 g/mol
LogP1.23
Rot. Bonds5

About 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one

1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one (PubChem CID 70724330) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one
PubChem CID70724330
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one
SMILESN[C@@H]1CCN(C(=O)CCSCc2ccccc2)C[C@H]1O
InChIInChI=1S/C15H22N2O2S/c16-13-6-8-17(10-14(13)18)15(19)7-9-20-11-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11,16H2/t13-,14-/m1/s1
InChIKeySDJFPMLCJWILQV-ZIAGYGMSSA-N
XLogP1.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[2-[(2R,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-yl]ethylsulfanyl]acetamide;hydrochloride
CID 57341314
5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493740
5-[(3,4-Difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493746
5-[(3-Fluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493756
5-Benzylsulfanyl-3-hydroxypiperidin-2-one
CID 78024325
5-Benzylsulfonyl-3-hydroxypiperidin-2-one
CID 78024336
3-Hydroxy-5-[(4-methylphenyl)methylsulfanyl]piperidin-2-one
CID 121493732
3-Hydroxy-5-[(3-methylphenyl)methylsulfanyl]piperidin-2-one
CID 121493733
3-Hydroxy-5-[(2-methylphenyl)methylsulfanyl]piperidin-2-one
CID 121493738
5-[(4-Ethylphenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493741
(3R*,4R*)-4-ethyl-1-{3-[(4-fluorobenzyl)thio]propanoyl}piperidine-3,4-diol
CID 70735599
N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[3-(methylthio)phenyl]acetamide
CID 70762743

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one (CID 70724330) is 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one is N[C@@H]1CCN(C(=O)CCSCc2ccccc2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one?
The InChIKey is SDJFPMLCJWILQV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H22N2O2S/c16-13-6-8-17(10-14(13)18)15(19)7-9-20-11-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11,16H2/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one?
1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one has a molecular weight of 294.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-3-benzylsulfanylpropan-1-one is sourced from PubChem (CID 70724330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).