(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one

C12H17NO2 — CID 23519310

IUPAC(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
SMILESCN[C@H](C(=O)Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C12H17NO2/c1-9(14)12(13-2)11(15)8-10-6-4-3-5-7-10/h3-7,9,12-14H,8H2,1-2H3/t9-,12+/m1/s1
InChIKeyMGDIJUJRGHHHCD-SKDRFNHKSA-N
MW207.27 g/mol
LogP0.77
Rot. Bonds5

About (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one

(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one (PubChem CID 23519310) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
PubChem CID23519310
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
SMILESCN[C@H](C(=O)Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C12H17NO2/c1-9(14)12(13-2)11(15)8-10-6-4-3-5-7-10/h3-7,9,12-14H,8H2,1-2H3/t9-,12+/m1/s1
InChIKeyMGDIJUJRGHHHCD-SKDRFNHKSA-N
XLogP0.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-1-phenylbutan-2-one
CID 116564854
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520
2-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
N-[2-[2-(methylamino)propylamino]-2-oxoethyl]-2-phenylacetamide
CID 120829825
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
CID 158468686
(2S,3R)-2-amino-3-hydroxy-N-(2-phenylacetyl)butanamide
CID 174682682
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
1-hydroxy-1-(4-methylphenyl)-3-phenylpropan-2-one
CID 3414619

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one?
The IUPAC name of (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one (CID 23519310) is (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one?
The canonical SMILES for (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one is CN[C@H](C(=O)Cc1ccccc1)[C@@H](C)O.
What is the InChIKey of (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one?
The InChIKey is MGDIJUJRGHHHCD-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(14)12(13-2)11(15)8-10-6-4-3-5-7-10/h3-7,9,12-14H,8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one?
(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one has a molecular weight of 207.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one is sourced from PubChem (CID 23519310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).