4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid

C16H21NO4 — CID 82071036

IUPAC4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
SMILESCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C16H21NO4/c1-11-9-17(10-12(2)21-11)15(18)8-5-13-3-6-14(7-4-13)16(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyYLUYKTHCYOAQHX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds4

About 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid

4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid (PubChem CID 82071036) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
PubChem CID82071036
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
SMILESCC1CN(C(=O)CCc2ccc(C(=O)O)cc2)CC(C)O1
InChIInChI=1S/C16H21NO4/c1-11-9-17(10-12(2)21-11)15(18)8-5-13-3-6-14(7-4-13)16(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyYLUYKTHCYOAQHX-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
4-[3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]benzoic acid
CID 97324003
4-[3-[(5R,7R)-7-methyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-3-oxopropyl]benzoic acid
CID 129470656
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
4-[3-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-3-oxopropyl]benzoic acid
CID 124693867
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid (CID 82071036) is 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid is CC1CN(C(=O)CCc2ccc(C(=O)O)cc2)CC(C)O1.
What is the InChIKey of 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
The InChIKey is YLUYKTHCYOAQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-9-17(10-12(2)21-11)15(18)8-5-13-3-6-14(7-4-13)16(19)20/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid?
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 82071036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).