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

C16H23BrN2O2S — CID 124689228

IUPAC1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one
SMILESC[C@@H]1C[C@H](N)CCN1C(=O)CCC[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2S/c1-12-11-14(18)8-9-19(12)16(20)3-2-10-22(21)15-6-4-13(17)5-7-15/h4-7,12,14H,2-3,8-11,18H2,1H3/t12-,14-,22-/m1/s1
InChIKeyPSWDBAMFNDVVNK-MZOGBMEOSA-N
MW387.34 g/mol
LogP2.68
Rot. Bonds5

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

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one (PubChem CID 124689228) has the molecular formula C16H23BrN2O2S and a molecular weight of 387.34 g/mol. Its IUPAC name is 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one
PubChem CID124689228
Molecular FormulaC16H23BrN2O2S
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Name1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one
SMILESC[C@@H]1C[C@H](N)CCN1C(=O)CCC[S@@](=O)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2S/c1-12-11-14(18)8-9-19(12)16(20)3-2-10-22(21)15-6-4-13(17)5-7-15/h4-7,12,14H,2-3,8-11,18H2,1H3/t12-,14-,22-/m1/s1
InChIKeyPSWDBAMFNDVVNK-MZOGBMEOSA-N
XLogP2.68
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one?
The IUPAC name of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one (CID 124689228) is 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one.
What is the SMILES notation for 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one?
The canonical SMILES for 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one is C[C@@H]1C[C@H](N)CCN1C(=O)CCC[S@@](=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one?
The InChIKey is PSWDBAMFNDVVNK-MZOGBMEOSA-N. The full InChI is InChI=1S/C16H23BrN2O2S/c1-12-11-14(18)8-9-19(12)16(20)3-2-10-22(21)15-6-4-13(17)5-7-15/h4-7,12,14H,2-3,8-11,18H2,1H3/t12-,14-,22-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one?
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one has a molecular weight of 387.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one is sourced from PubChem (CID 124689228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).