(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one

C17H28N2O2S — CID 42190565

IUPAC(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1ccc(CNC[C@]2(O)CCCN(CC(C)(C)C)C2=O)s1
InChIInChI=1S/C17H28N2O2S/c1-13-6-7-14(22-13)10-18-11-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h6-7,18,21H,5,8-12H2,1-4H3/t17-/m1/s1
InChIKeyDWUVFGICFAZVGH-QGZVFWFLSA-N
MW324.49 g/mol
LogP2.55
Rot. Bonds5

About (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one

(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one (PubChem CID 42190565) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
PubChem CID42190565
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1ccc(CNC[C@]2(O)CCCN(CC(C)(C)C)C2=O)s1
InChIInChI=1S/C17H28N2O2S/c1-13-6-7-14(22-13)10-18-11-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h6-7,18,21H,5,8-12H2,1-4H3/t17-/m1/s1
InChIKeyDWUVFGICFAZVGH-QGZVFWFLSA-N
XLogP2.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one (CID 42190565) is (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one is Cc1ccc(CNC[C@]2(O)CCCN(CC(C)(C)C)C2=O)s1.
What is the InChIKey of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is DWUVFGICFAZVGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13-6-7-14(22-13)10-18-11-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h6-7,18,21H,5,8-12H2,1-4H3/t17-/m1/s1.
What are the key properties of (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one?
(3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 324.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 42190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).