4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid

C11H21NO5 — CID 123801905

IUPAC4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid
SMILESCC(C)(C)OC(O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11/h9,12,15H,4-7H2,1-3H3,(H,13,14)
InChIKeyBOBNTNJTWCPAOH-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.30
Rot. Bonds4

About 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid

4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid (PubChem CID 123801905) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid
PubChem CID123801905
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid
SMILESCC(C)(C)OC(O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11/h9,12,15H,4-7H2,1-3H3,(H,13,14)
InChIKeyBOBNTNJTWCPAOH-UHFFFAOYSA-N
XLogP0.30
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
(3R)-3-(methylamino)oxolane-3-carboxylic acid
CID 95380076
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
4-hydrazinyloxane-4-carboxylic acid
CID 154814519
4-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]oxane-4-carboxylic acid
CID 113470689
4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280398
4-[(3-methoxy-3-oxopropyl)amino]oxane-4-carboxylic acid
CID 114991085
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]oxane-4-carboxylic acid
CID 113280445
4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid
CID 115029610
4-[(2-amino-3-methoxypropanoyl)amino]oxane-4-carboxylic acid
CID 115292421
4-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]oxane-4-carboxylic acid
CID 115293279
4-(propan-2-yloxycarbonylsulfamoylamino)oxane-4-carboxylic acid
CID 114462947

Frequently Asked Questions

What is the IUPAC name of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid (CID 123801905) is 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid is CC(C)(C)OC(O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid?
The InChIKey is BOBNTNJTWCPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11/h9,12,15H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid?
4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 123801905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).