(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one

C15H21BrN2O2 — CID 124692166

IUPAC(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N1CC[C@H](N)C[C@@H]1C
InChIInChI=1S/C15H21BrN2O2/c1-10-8-13(17)6-7-18(10)15(19)11(2)20-14-5-3-4-12(16)9-14/h3-5,9-11,13H,6-8,17H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyGSDZEHGTFQMXQY-GVXVVHGQSA-N
MW341.25 g/mol
LogP2.55
Rot. Bonds3

About (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one

(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one (PubChem CID 124692166) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
PubChem CID124692166
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N1CC[C@H](N)C[C@@H]1C
InChIInChI=1S/C15H21BrN2O2/c1-10-8-13(17)6-7-18(10)15(19)11(2)20-14-5-3-4-12(16)9-14/h3-5,9-11,13H,6-8,17H2,1-2H3/t10-,11-,13-/m0/s1
InChIKeyGSDZEHGTFQMXQY-GVXVVHGQSA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one with MolForge

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Related Compounds

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124691389
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 119176168
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124691321
(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 124694275
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871
(2R)-2-(3-aminophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 100616621
1-(4-amino-2-methylpiperidin-1-yl)-2-phenylpropan-1-one
CID 114028861
2-(3-bromophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 71998567
1-(4-amino-2-methylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 122149010

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one (CID 124692166) is (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one is C[C@H](Oc1cccc(Br)c1)C(=O)N1CC[C@H](N)C[C@@H]1C.
What is the InChIKey of (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one?
The InChIKey is GSDZEHGTFQMXQY-GVXVVHGQSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-8-13(17)6-7-18(10)15(19)11(2)20-14-5-3-4-12(16)9-14/h3-5,9-11,13H,6-8,17H2,1-2H3/t10-,11-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one?
(2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one has a molecular weight of 341.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)propan-1-one is sourced from PubChem (CID 124692166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).