1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

C17H26N2O4S — CID 124689221

IUPAC1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESC[C@@H]1C[C@H](N)CCN1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H26N2O4S/c1-13-12-14(18)9-10-19(13)17(20)4-3-11-23-15-5-7-16(8-6-15)24(2,21)22/h5-8,13-14H,3-4,9-12,18H2,1-2H3/t13-,14-/m1/s1
InChIKeyVWSSZVUTHMNOBD-ZIAGYGMSSA-N
MW354.47 g/mol
LogP1.59
Rot. Bonds6

About 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (PubChem CID 124689221) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
PubChem CID124689221
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESC[C@@H]1C[C@H](N)CCN1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H26N2O4S/c1-13-12-14(18)9-10-19(13)17(20)4-3-11-23-15-5-7-16(8-6-15)24(2,21)22/h5-8,13-14H,3-4,9-12,18H2,1-2H3/t13-,14-/m1/s1
InChIKeyVWSSZVUTHMNOBD-ZIAGYGMSSA-N
XLogP1.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The IUPAC name of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (CID 124689221) is 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The canonical SMILES for 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is C[C@@H]1C[C@H](N)CCN1C(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The InChIKey is VWSSZVUTHMNOBD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13-12-14(18)9-10-19(13)17(20)4-3-11-23-15-5-7-16(8-6-15)24(2,21)22/h5-8,13-14H,3-4,9-12,18H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one has a molecular weight of 354.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is sourced from PubChem (CID 124689221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).