2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone

C15H22N2O2 — CID 56891887

IUPAC2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
SMILESC[C@@]1(O)CCN(C(=O)CN)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-15(19)7-8-17(14(18)10-16)11-13(15)9-12-5-3-2-4-6-12/h2-6,13,19H,7-11,16H2,1H3/t13-,15+/m0/s1
InChIKeyWQXBRPYPUUQEAM-DZGCQCFKSA-N
MW262.35 g/mol
LogP0.79
Rot. Bonds3

About 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone

2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone (PubChem CID 56891887) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
PubChem CID56891887
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
SMILESC[C@@]1(O)CCN(C(=O)CN)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-15(19)7-8-17(14(18)10-16)11-13(15)9-12-5-3-2-4-6-12/h2-6,13,19H,7-11,16H2,1H3/t13-,15+/m0/s1
InChIKeyWQXBRPYPUUQEAM-DZGCQCFKSA-N
XLogP0.79
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone (CID 56891887) is 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone is C[C@@]1(O)CCN(C(=O)CN)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone?
The InChIKey is WQXBRPYPUUQEAM-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(19)7-8-17(14(18)10-16)11-13(15)9-12-5-3-2-4-6-12/h2-6,13,19H,7-11,16H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone?
2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 56891887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).