2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide

C13H16ClNO3 — CID 88598926

IUPAC2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(C)[C@@H](C=O)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(2)12(7-16)15-13(17)8-18-11-5-3-10(14)4-6-11/h3-7,9,12H,8H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyWCGFYSWGUWEWTO-GFCCVEGCSA-N
MW269.73 g/mol
LogP2.06
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide

2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 88598926) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID88598926
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(C)[C@@H](C=O)NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(2)12(7-16)15-13(17)8-18-11-5-3-10(14)4-6-11/h3-7,9,12H,8H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyWCGFYSWGUWEWTO-GFCCVEGCSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 74554708
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086751
2-(4-chlorophenoxy)-N-(3-methyl-1-phenylbutan-2-yl)acetamide
CID 53338213
2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-phenylbutan-2-yl]acetamide
CID 95185642
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7948935
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propan-2-yl]acetamide
CID 123862391
2-(4-chlorophenoxy)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217637
2-(4-chlorophenoxy)-N-(2,7-dimethyl-3,6-dioxooctan-4-yl)acetamide
CID 20871717
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
2-(4-chlorophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7719123
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 8759784

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide (CID 88598926) is 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide is CC(C)[C@@H](C=O)NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is WCGFYSWGUWEWTO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(2)12(7-16)15-13(17)8-18-11-5-3-10(14)4-6-11/h3-7,9,12H,8H2,1-2H3,(H,15,17)/t12-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide?
2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 269.73 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 88598926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).