1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

C18H28N2O4S — CID 124691614

IUPAC1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)[C@@H]1CN
InChIInChI=1S/C18H28N2O4S/c1-14-5-3-11-20(17(14)13-19)18(21)6-4-12-24-15-7-9-16(10-8-15)25(2,22)23/h7-10,14,17H,3-6,11-13,19H2,1-2H3/t14-,17-/m1/s1
InChIKeyLKUGYIOUXXAJGW-RHSMWYFYSA-N
MW368.50 g/mol
LogP1.83
Rot. Bonds7

About 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one

1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (PubChem CID 124691614) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
PubChem CID124691614
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESC[C@@H]1CCCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)[C@@H]1CN
InChIInChI=1S/C18H28N2O4S/c1-14-5-3-11-20(17(14)13-19)18(21)6-4-12-24-15-7-9-16(10-8-15)25(2,22)23/h7-10,14,17H,3-6,11-13,19H2,1-2H3/t14-,17-/m1/s1
InChIKeyLKUGYIOUXXAJGW-RHSMWYFYSA-N
XLogP1.83
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.83
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-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one (CID 124691614) is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is C[C@@H]1CCCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)[C@@H]1CN.
What is the InChIKey of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
The InChIKey is LKUGYIOUXXAJGW-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-14-5-3-11-20(17(14)13-19)18(21)6-4-12-24-15-7-9-16(10-8-15)25(2,22)23/h7-10,14,17H,3-6,11-13,19H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one?
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one has a molecular weight of 368.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one is sourced from PubChem (CID 124691614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).