2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid

C12H20N2O5 — CID 116537416

IUPAC2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCOCC1C(N)=O
InChIInChI=1S/C12H20N2O5/c1-12(2,3)8(11(17)18)10(16)14-4-5-19-6-7(14)9(13)15/h7-8H,4-6H2,1-3H3,(H2,13,15)(H,17,18)
InChIKeyNCUNJEGACYWAAH-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.55
Rot. Bonds3

About 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid

2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid (PubChem CID 116537416) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid
PubChem CID116537416
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N1CCOCC1C(N)=O
InChIInChI=1S/C12H20N2O5/c1-12(2,3)8(11(17)18)10(16)14-4-5-19-6-7(14)9(13)15/h7-8H,4-6H2,1-3H3,(H2,13,15)(H,17,18)
InChIKeyNCUNJEGACYWAAH-UHFFFAOYSA-N
XLogP-0.55
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.55
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

3,3-dimethyl-2-[3-(methylcarbamoyl)morpholine-4-carbonyl]butanoic acid
CID 116537418
4-(2-aminopropanoyl)morpholine-3-carboxamide
CID 83101341
3-[(3-carbamoylmorpholine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 83095827
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)morpholine-3-carboxamide
CID 83102064
4-[2-(tert-butylamino)acetyl]morpholine-3-carboxamide
CID 83093209
4-(5-amino-2-methylpentanoyl)morpholine-3-carboxamide
CID 104685527
4-(2-amino-2-ethylbutanoyl)morpholine-3-carboxamide
CID 83101952
4-[2-amino-2-(4-methylphenyl)acetyl]morpholine-3-carboxamide
CID 106312666
2-[(3-carbamoylmorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 83095908
(2R)-2-amino-3,3-dimethyl-1-(3-methylmorpholin-4-yl)butan-1-one
CID 103928483
4-(2-carbamothioyl-2-methylbutanoyl)morpholine-3-carboxamide
CID 83101865
(2S)-5-amino-2-[(3-carbamoylmorpholine-4-carbonyl)amino]-5-oxopentanoic acid
CID 83098558

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid (CID 116537416) is 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)N1CCOCC1C(N)=O.
What is the InChIKey of 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid?
The InChIKey is NCUNJEGACYWAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-12(2,3)8(11(17)18)10(16)14-4-5-19-6-7(14)9(13)15/h7-8H,4-6H2,1-3H3,(H2,13,15)(H,17,18).
What are the key properties of 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid?
2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid has a molecular weight of 272.30 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoylmorpholine-4-carbonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).