(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene

C16H29NO2 — CID 158715698

IUPAC(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene
SMILESC.C.CC=Cc1ccccc1.CN[C@H](CO)C(C)=O
InChIInChI=1S/C9H10.C5H11NO2.2CH4/c1-2-6-9-7-4-3-5-8-9;1-4(8)5(3-7)6-2;;/h2-8H,1H3;5-7H,3H2,1-2H3;2*1H4/t;5-;;/m.1../s1
InChIKeyIJGXYVOQPKJTRT-YEAWCGRSSA-N
MW267.41 g/mol
LogP3.15
Rot. Bonds4

About (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene

(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene (PubChem CID 158715698) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene.

Molecular Properties

Compound Name(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene
PubChem CID158715698
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene
SMILESC.C.CC=Cc1ccccc1.CN[C@H](CO)C(C)=O
InChIInChI=1S/C9H10.C5H11NO2.2CH4/c1-2-6-9-7-4-3-5-8-9;1-4(8)5(3-7)6-2;;/h2-8H,1H3;5-7H,3H2,1-2H3;2*1H4/t;5-;;/m.1../s1
InChIKeyIJGXYVOQPKJTRT-YEAWCGRSSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one
CID 58904378
propane-1,2-diol;prop-1-enylbenzene
CID 161072622
1,1'-biphenyl;3-hydroxy-2-(methylamino)propanoic acid
CID 174733531
2-methylprop-1-ene;prop-1-enylbenzene
CID 159398711
ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
CID 142958851
2-(methylamino)-3-[3-[(Z)-2-phenylethenyl]phenyl]propanoic acid
CID 143394001
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
acetic acid;stilbene
CID 172803728
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
2,2-dimethylpropanoate;[(E)-prop-1-enyl]benzene;zinc
CID 122206574
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene?
The IUPAC name of (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene (CID 158715698) is (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene.
What is the SMILES notation for (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene?
The canonical SMILES for (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene is C.C.CC=Cc1ccccc1.CN[C@H](CO)C(C)=O.
What is the InChIKey of (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene?
The InChIKey is IJGXYVOQPKJTRT-YEAWCGRSSA-N. The full InChI is InChI=1S/C9H10.C5H11NO2.2CH4/c1-2-6-9-7-4-3-5-8-9;1-4(8)5(3-7)6-2;;/h2-8H,1H3;5-7H,3H2,1-2H3;2*1H4/t;5-;;/m.1../s1.
What are the key properties of (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene?
(3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene has a molecular weight of 267.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-3-(methylamino)butan-2-one;methane;prop-1-enylbenzene is sourced from PubChem (CID 158715698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).