3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid

C16H21NO5 — CID 15643851

IUPAC3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid
SMILESCOc1ccc(C2(C)OCCCC2(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-11(18)17-16(14(19)20)9-4-10-22-15(16,2)12-5-7-13(21-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDJCLUQZRJMRPAD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.68
Rot. Bonds4

About 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid

3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid (PubChem CID 15643851) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid
PubChem CID15643851
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid
SMILESCOc1ccc(C2(C)OCCCC2(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-11(18)17-16(14(19)20)9-4-10-22-15(16,2)12-5-7-13(21-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDJCLUQZRJMRPAD-UHFFFAOYSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

10-(4-methoxyphenyl)-10-methyl-9-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
CID 14661010
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5-[[1-(4-methoxyphenyl)cyclopentyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685365
N-[1-(cyclopropanecarbonyl)-4-(4-methoxyphenyl)piperidin-4-yl]acetamide
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1-(4-methoxyphenyl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000749
[2-(4-methoxyphenyl)oxetan-2-yl]methanol
CID 117258820
[1-[4-(4-methoxyphenyl)phenyl]cyclopropyl]carbamic acid
CID 121483236
N-[1-(4-methoxyphenyl)cyclopropyl]propanamide
CID 113091106
N-[1-(4-methoxyphenyl)cyclohexyl]-2-methylpropanamide
CID 110478522
methyl 3-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]propanoate
CID 69191493
N-[1-(4-methoxyphenyl)cyclobutyl]cyclopropanecarboxamide
CID 110478167
methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid?
The IUPAC name of 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid (CID 15643851) is 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid.
What is the SMILES notation for 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid?
The canonical SMILES for 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid is COc1ccc(C2(C)OCCCC2(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid?
The InChIKey is DJCLUQZRJMRPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(18)17-16(14(19)20)9-4-10-22-15(16,2)12-5-7-13(21-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid?
3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-(4-methoxyphenyl)-2-methyloxane-3-carboxylic acid is sourced from PubChem (CID 15643851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).