2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid

C11H19NO4 — CID 82821482

IUPAC2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC1CCCOC1
InChIInChI=1S/C11H19NO4/c1-11(2,10(14)15)9(13)12-6-8-4-3-5-16-7-8/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBHOLCBXJSUGERE-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.64
Rot. Bonds4

About 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid

2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid (PubChem CID 82821482) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
PubChem CID82821482
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC1CCCOC1
InChIInChI=1S/C11H19NO4/c1-11(2,10(14)15)9(13)12-6-8-4-3-5-16-7-8/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBHOLCBXJSUGERE-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
1-methyl-3-(oxan-3-ylmethyl)urea
CID 115588448
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-(oxan-3-ylmethyl)butanamide
CID 113270817
3-amino-3-hydroxyimino-2,2-dimethyl-N-(oxolan-3-ylmethyl)propanamide
CID 76950134
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735
2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 82820923
2,2-dimethyl-3-(oxan-2-ylmethylamino)-3-oxopropanoic acid
CID 82820907
(E)-3-methyl-N-[[(3R)-oxan-3-yl]methyl]pent-2-enamide
CID 125144166
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
2-amino-2-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 79797743
4-(ethylamino)-N-(oxan-3-ylmethyl)benzamide
CID 62175319
3,3-dimethyl-2-(oxolan-3-ylmethylcarbamoyl)butanoic acid
CID 116537103

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid (CID 82821482) is 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCC1CCCOC1.
What is the InChIKey of 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid?
The InChIKey is BHOLCBXJSUGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,10(14)15)9(13)12-6-8-4-3-5-16-7-8/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid?
2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxan-3-ylmethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 82821482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).