(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one

C17H26N2O — CID 104984918

IUPAC(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H26N2O/c1-13-7-6-8-14(2)19(13)17(20)16(18)12-11-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12,18H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyBDKXYSOZKAMQAW-LZWOXQAQSA-N
MW274.41 g/mol
LogP2.74
Rot. Bonds4

About (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one

(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 104984918) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
PubChem CID104984918
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H26N2O/c1-13-7-6-8-14(2)19(13)17(20)16(18)12-11-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12,18H2,1-2H3/t13-,14+,16-/m0/s1
InChIKeyBDKXYSOZKAMQAW-LZWOXQAQSA-N
XLogP2.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentan-1-one
CID 103796395
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 104984443
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
2-benzyl-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-oxopropanethioamide
CID 104967487
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
(2S)-2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217869
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
(2S)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107218083
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
3-amino-1-(2,6-dimethylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 80551725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one (CID 104984918) is (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is BDKXYSOZKAMQAW-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-7-6-8-14(2)19(13)17(20)16(18)12-11-15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,11-12,18H2,1-2H3/t13-,14+,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one?
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 104984918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).