(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one

C12H15NO2 — CID 10943622

IUPAC(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one
SMILESCC(=O)/C=C\N[C@@H](CO)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(15)7-8-13-12(9-14)11-5-3-2-4-6-11/h2-8,12-14H,9H2,1H3/b8-7-/t12-/m0/s1
InChIKeyPVWXJAMRWRCPIG-KRZKBDHCSA-N
MW205.26 g/mol
LogP1.41
Rot. Bonds5

About (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one

(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one (PubChem CID 10943622) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one
PubChem CID10943622
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one
SMILESCC(=O)/C=C\N[C@@H](CO)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(15)7-8-13-12(9-14)11-5-3-2-4-6-11/h2-8,12-14H,9H2,1H3/b8-7-/t12-/m0/s1
InChIKeyPVWXJAMRWRCPIG-KRZKBDHCSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15619841
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CID 76401531
(S)-2-(Methylamino)-2-phenylethanol
CID 10057687
2-(Ethylamino)-2-phenylethan-1-ol
CID 13278150
(S)-2-(Methylamino)-2-phenylethanol hydrochloride
CID 91844858
(2R,3R)-3-hydroxy-2-phenyl-2,3-dihydro-1H-pyridin-4-one
CID 72713063
N-[(1R)-2-Hydroxy-1-phenylethyl]acetamide
CID 7010612
1-(3-Fluorophenyl)-1-(methylamino)propan-2-ol
CID 91162547
2-(4-Fluorophenyl)-2-(methylamino)ethan-1-ol hydrochloride
CID 167721460
(4R)-5,5,5-trifluoro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentan-2-one
CID 24950981
(R)-2-(Methylamino)-2-phenylethanol
CID 11030005

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one?
The IUPAC name of (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one (CID 10943622) is (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one.
What is the SMILES notation for (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one?
The canonical SMILES for (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one is CC(=O)/C=C\N[C@@H](CO)c1ccccc1.
What is the InChIKey of (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one?
The InChIKey is PVWXJAMRWRCPIG-KRZKBDHCSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(15)7-8-13-12(9-14)11-5-3-2-4-6-11/h2-8,12-14H,9H2,1H3/b8-7-/t12-/m0/s1.
What are the key properties of (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one?
(Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]but-3-en-2-one is sourced from PubChem (CID 10943622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).