(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one

C17H26N2O2 — CID 101230964

IUPAC(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one
SMILESCCCCNC[C@]1(c2ccccc2)CC[C@](C)(O)C(=O)N1
InChIInChI=1S/C17H26N2O2/c1-3-4-12-18-13-17(14-8-6-5-7-9-14)11-10-16(2,21)15(20)19-17/h5-9,18,21H,3-4,10-13H2,1-2H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyBUARSIRCRZOOQQ-IRXDYDNUSA-N
MW290.41 g/mol
LogP1.93
Rot. Bonds6

About (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one

(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one (PubChem CID 101230964) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one
PubChem CID101230964
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one
SMILESCCCCNC[C@]1(c2ccccc2)CC[C@](C)(O)C(=O)N1
InChIInChI=1S/C17H26N2O2/c1-3-4-12-18-13-17(14-8-6-5-7-9-14)11-10-16(2,21)15(20)19-17/h5-9,18,21H,3-4,10-13H2,1-2H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyBUARSIRCRZOOQQ-IRXDYDNUSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one?
The IUPAC name of (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one (CID 101230964) is (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one.
What is the SMILES notation for (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one?
The canonical SMILES for (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one is CCCCNC[C@]1(c2ccccc2)CC[C@](C)(O)C(=O)N1.
What is the InChIKey of (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one?
The InChIKey is BUARSIRCRZOOQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-4-12-18-13-17(14-8-6-5-7-9-14)11-10-16(2,21)15(20)19-17/h5-9,18,21H,3-4,10-13H2,1-2H3,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one?
(3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one has a molecular weight of 290.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(butylaminomethyl)-3-hydroxy-3-methyl-6-phenylpiperidin-2-one is sourced from PubChem (CID 101230964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).