4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid

C16H19NO5 — CID 119215840

IUPAC4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
SMILESCc1ccc(C(=O)CCC(=O)N2CCOCC2C(=O)O)cc1
InChIInChI=1S/C16H19NO5/c1-11-2-4-12(5-3-11)14(18)6-7-15(19)17-8-9-22-10-13(17)16(20)21/h2-5,13H,6-10H2,1H3,(H,20,21)
InChIKeyJKHKGDSRZMDFBE-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.27
Rot. Bonds5

About 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid

4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid (PubChem CID 119215840) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
PubChem CID119215840
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
SMILESCc1ccc(C(=O)CCC(=O)N2CCOCC2C(=O)O)cc1
InChIInChI=1S/C16H19NO5/c1-11-2-4-12(5-3-11)14(18)6-7-15(19)17-8-9-22-10-13(17)16(20)21/h2-5,13H,6-10H2,1H3,(H,20,21)
InChIKeyJKHKGDSRZMDFBE-UHFFFAOYSA-N
XLogP1.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione
CID 97320578
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 120686796
1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305871
1-(4-fluorophenyl)-4-(3-methylmorpholin-4-yl)butane-1,4-dione
CID 110309820
(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513528
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
CID 125133599
(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid
CID 125149365
4-[2-amino-2-(4-methylphenyl)acetyl]morpholine-3-carboxylic acid
CID 106312457
(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125133614
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid (CID 119215840) is 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid is Cc1ccc(C(=O)CCC(=O)N2CCOCC2C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
The InChIKey is JKHKGDSRZMDFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-11-2-4-12(5-3-11)14(18)6-7-15(19)17-8-9-22-10-13(17)16(20)21/h2-5,13H,6-10H2,1H3,(H,20,21).
What are the key properties of 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid?
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119215840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).