acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide

C22H31ClN2O4 — CID 165079516

IUPACacetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide
SMILESCC(=O)Cl.CC(=O)N[C@@H](C)[C@H](O)c1ccccc1.C[C@H](N)[C@H](O)c1ccccc1
InChIInChI=1S/C11H15NO2.C9H13NO.C2H3ClO/c1-8(12-9(2)13)11(14)10-6-4-3-5-7-10;1-7(10)9(11)8-5-3-2-4-6-8;1-2(3)4/h3-8,11,14H,1-2H3,(H,12,13);2-7,9,11H,10H2,1H3;1H3/t8-,11-;7-,9-;/m00./s1
InChIKeyUWQPFKBAMKJVBA-IGPASJCISA-N
MW422.95 g/mol
LogP3.08
Rot. Bonds5

About acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide

acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide (PubChem CID 165079516) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Nameacetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide
PubChem CID165079516
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Nameacetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide
SMILESCC(=O)Cl.CC(=O)N[C@@H](C)[C@H](O)c1ccccc1.C[C@H](N)[C@H](O)c1ccccc1
InChIInChI=1S/C11H15NO2.C9H13NO.C2H3ClO/c1-8(12-9(2)13)11(14)10-6-4-3-5-7-10;1-7(10)9(11)8-5-3-2-4-6-8;1-2(3)4/h3-8,11,14H,1-2H3,(H,12,13);2-7,9,11H,10H2,1H3;1H3/t8-,11-;7-,9-;/m00./s1
InChIKeyUWQPFKBAMKJVBA-IGPASJCISA-N
XLogP3.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1S,2R)-2-amino-1-phenylpropan-1-ol;(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 69186898
(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
CID 76960503
(1S,2R)-2-amino-1-phenylpropan-1-ol;formic acid
CID 118541105
(1S,2R)-2-amino-1-phenylpropan-1-ol;benzene-1,2-dicarboxamide
CID 174804503
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
CID 110177787
N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
3,3,3-trifluoro-N-(1-hydroxy-1-phenylpropan-2-yl)-2-oxopropanamide
CID 19783022
4-benzoyl-N-(1-hydroxy-1-phenylpropan-2-yl)benzamide
CID 154861680
2-acetamido-3-phenylbutanoic acid
CID 14036079

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
The IUPAC name of acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide (CID 165079516) is acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide is CC(=O)Cl.CC(=O)N[C@@H](C)[C@H](O)c1ccccc1.C[C@H](N)[C@H](O)c1ccccc1.
What is the InChIKey of acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
The InChIKey is UWQPFKBAMKJVBA-IGPASJCISA-N. The full InChI is InChI=1S/C11H15NO2.C9H13NO.C2H3ClO/c1-8(12-9(2)13)11(14)10-6-4-3-5-7-10;1-7(10)9(11)8-5-3-2-4-6-8;1-2(3)4/h3-8,11,14H,1-2H3,(H,12,13);2-7,9,11H,10H2,1H3;1H3/t8-,11-;7-,9-;/m00./s1.
What are the key properties of acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide?
acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide has a molecular weight of 422.95 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;(1R,2S)-2-amino-1-phenylpropan-1-ol;N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 165079516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).