3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid

C15H19NO4 — CID 61424863

IUPAC3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid
SMILESCCC1COC(CN1C(=O)C2=CC(=CC=C2)C(=O)O)C
InChIInChI=1S/C15H19NO4/c1-3-13-9-20-10(2)8-16(13)14(17)11-5-4-6-12(7-11)15(18)19/h4-7,10,13H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyJRIOHDTWEFTFSX-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.90
Rot. Bonds3

About 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid

3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid (PubChem CID 61424863) has the molecular formula C15H19NO4 and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid
PubChem CID61424863
Molecular FormulaC15H19NO4
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid
SMILESCCC1COC(CN1C(=O)C2=CC(=CC=C2)C(=O)O)C
InChIInChI=1S/C15H19NO4/c1-3-13-9-20-10(2)8-16(13)14(17)11-5-4-6-12(7-11)15(18)19/h4-7,10,13H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyJRIOHDTWEFTFSX-UHFFFAOYSA-N
XLogP1.90
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity371

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 409199
N,N-Diethyl-3-hydroxymethylbenzamide
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CID 4714236
3-((Diethylamino)carbonyl)benzoic acid
CID 155713
3-(4-Pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid
CID 90666882
3-(Dipropylcarbamoyl)benzoic acid
CID 182769
3-(Dimethylcarbamoyl)benzoic acid
CID 19830908
2-BOC-1,2,3,4-Tetrahydroisoquinoline-5-carboxylic acid
CID 22185293
3-(Morpholin-4-ylmethyl)benzoic acid hydrochloride
CID 24229486
4-((Cis-2,6-dimethylmorpholin-4-yl)methyl)benzoic acid
CID 27351779
4-[(3-Propylmorpholin-4-yl)methyl]benzoic acid
CID 50966417
Methyl 3-(2-ethylpiperidine-1-carbonyl)benzoate
CID 172438211

Frequently Asked Questions

What is the IUPAC name of 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid?
The IUPAC name of 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid (CID 61424863) is 3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzoic acid.
What is the SMILES notation for 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid?
The canonical SMILES for 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid is CCC1COC(CN1C(=O)C2=CC(=CC=C2)C(=O)O)C.
What is the InChIKey of 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid?
The InChIKey is JRIOHDTWEFTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-13-9-20-10(2)8-16(13)14(17)11-5-4-6-12(7-11)15(18)19/h4-7,10,13H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid?
3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid has a molecular weight of 277.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-Ethyl-2-methylmorpholine-4-carbonyl)benzoic acid is sourced from PubChem (CID 61424863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).