2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide

C11H13NO2 — CID 101229682

IUPAC2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide
SMILESC=C(C(N)=O)[C@@H](O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO2/c1-7-3-5-9(6-4-7)10(13)8(2)11(12)14/h3-6,10,13H,2H2,1H3,(H2,12,14)/t10-/m1/s1
InChIKeySSIPZTLGCKQMFJ-SNVBAGLBSA-N
MW191.23 g/mol
LogP1.07
Rot. Bonds3

About 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide

2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 101229682) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide
PubChem CID101229682
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide
SMILESC=C(C(N)=O)[C@@H](O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO2/c1-7-3-5-9(6-4-7)10(13)8(2)11(12)14/h3-6,10,13H,2H2,1H3,(H2,12,14)/t10-/m1/s1
InChIKeySSIPZTLGCKQMFJ-SNVBAGLBSA-N
XLogP1.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.07
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

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4-(Hydroxymethyl)benzamide
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U-77864
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2-[Hydroxy-(4-methylphenyl)methyl]cyclopent-2-en-1-one
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3-(2-fluorophenyl)-N,3-dihydroxypropanamide
CID 72707600
3-(3-fluorophenyl)-N,3-dihydroxypropanamide
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CID 72707668
N,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]propanamide
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4-Hydroxy-4-(2-methylphenyl)butanamide
CID 82111988
N,3-dihydroxy-3-phenylpropanamide
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3-Hydroxy-3-phenylpropionamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide (CID 101229682) is 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide is C=C(C(N)=O)[C@@H](O)c1ccc(C)cc1.
What is the InChIKey of 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is SSIPZTLGCKQMFJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-3-5-9(6-4-7)10(13)8(2)11(12)14/h3-6,10,13H,2H2,1H3,(H2,12,14)/t10-/m1/s1.
What are the key properties of 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide?
2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 191.23 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-hydroxy-(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 101229682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).