3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid

C13H22N2O5 — CID 116537418

IUPAC3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid
SMILESCNC(=O)C1COCCN1C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)9(12(18)19)11(17)15-5-6-20-7-8(15)10(16)14-4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,18,19)
InChIKeyBRRPUJAUYSFPJP-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.29
Rot. Bonds3

About 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid

3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid (PubChem CID 116537418) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid
PubChem CID116537418
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid
SMILESCNC(=O)C1COCCN1C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N2O5/c1-13(2,3)9(12(18)19)11(17)15-5-6-20-7-8(15)10(16)14-4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,18,19)
InChIKeyBRRPUJAUYSFPJP-UHFFFAOYSA-N
XLogP-0.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid
CID 116537416
4-(2,2-dimethylpropanoyl)-N-methylmorpholine-3-carboxamide
CID 83105243
methyl 3-(methylcarbamoyl)morpholine-4-carboxylate
CID 116657428
N-methyl-4-(2-piperazin-1-ylpropanoyl)morpholine-3-carboxamide
CID 83103255
4-[(2S)-2-amino-4-methylpentanoyl]-N-methylmorpholine-3-carboxamide
CID 83098645
(2S)-2-[[3-(methylcarbamoyl)morpholine-4-carbonyl]amino]butanoic acid
CID 83103899
2-[1-[3-(methylcarbamoyl)morpholine-4-carbonyl]azetidin-3-yl]propanoic acid
CID 116683560
N-methyl-4-(3-oxobutanoyl)morpholine-3-carboxamide
CID 83097475
4-[3-(methylcarbamoyl)morpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 83104998
4-[2-(3-aminocyclohexyl)propanoyl]-N-methylmorpholine-3-carboxamide
CID 106593033
4-butanoyl-N-methylmorpholine-3-carboxamide
CID 83104060
(2S)-2-[[3-(methylcarbamoyl)morpholine-4-carbonyl]amino]hexanoic acid
CID 107146454

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid (CID 116537418) is 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid is CNC(=O)C1COCCN1C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid?
The InChIKey is BRRPUJAUYSFPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)9(12(18)19)11(17)15-5-6-20-7-8(15)10(16)14-4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,18,19).
What are the key properties of 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid?
3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid is sourced from PubChem (CID 116537418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).