(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide

C12H15NO2 — CID 102059297

IUPAC(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide
SMILESC/C=C/C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-2-6-12(15)13-11(9-14)10-7-4-3-5-8-10/h2-8,11,14H,9H2,1H3,(H,13,15)/b6-2+/t11-/m1/s1
InChIKeyGMYOPCGTCFICQZ-SZHMKSFOSA-N
MW205.26 g/mol
LogP1.41
Rot. Bonds4

About (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide

(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide (PubChem CID 102059297) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide
PubChem CID102059297
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide
SMILESC/C=C/C(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-2-6-12(15)13-11(9-14)10-7-4-3-5-8-10/h2-8,11,14H,9H2,1H3,(H,13,15)/b6-2+/t11-/m1/s1
InChIKeyGMYOPCGTCFICQZ-SZHMKSFOSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydrylbut-2-enamide
CID 78906490
3-(2-bromophenyl)-N-(2-hydroxy-1-phenylethyl)prop-2-enamide
CID 76988022
N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
(E)-N-[(1R)-2-hydroxy-1-phenylethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103944452
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
N-(2-ethyl-1-phenylbutyl)but-2-enamide
CID 112729313
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
1-[(1R)-2-hydroxy-1-phenylethyl]-3-propan-2-ylurea
CID 103763270
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 107863809
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide?
The IUPAC name of (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide (CID 102059297) is (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide?
The canonical SMILES for (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide is C/C=C/C(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide?
The InChIKey is GMYOPCGTCFICQZ-SZHMKSFOSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-6-12(15)13-11(9-14)10-7-4-3-5-8-10/h2-8,11,14H,9H2,1H3,(H,13,15)/b6-2+/t11-/m1/s1.
What are the key properties of (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide?
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide has a molecular weight of 205.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide is sourced from PubChem (CID 102059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).