4-[(propanoylamino)methyl]oxane-4-carboxylic acid

C10H17NO4 — CID 115438294

IUPAC4-[(propanoylamino)methyl]oxane-4-carboxylic acid
SMILESCCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H17NO4/c1-2-8(12)11-7-10(9(13)14)3-5-15-6-4-10/h2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyXLPHQCIDIRYCQY-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.39
Rot. Bonds4

About 4-[(propanoylamino)methyl]oxane-4-carboxylic acid

4-[(propanoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115438294) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[(propanoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(propanoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115438294
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-[(propanoylamino)methyl]oxane-4-carboxylic acid
SMILESCCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H17NO4/c1-2-8(12)11-7-10(9(13)14)3-5-15-6-4-10/h2-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyXLPHQCIDIRYCQY-UHFFFAOYSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
CID 115438425
4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439832
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368

Frequently Asked Questions

What is the IUPAC name of 4-[(propanoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(propanoylamino)methyl]oxane-4-carboxylic acid (CID 115438294) is 4-[(propanoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(propanoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(propanoylamino)methyl]oxane-4-carboxylic acid is CCC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(propanoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is XLPHQCIDIRYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-8(12)11-7-10(9(13)14)3-5-15-6-4-10/h2-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(propanoylamino)methyl]oxane-4-carboxylic acid?
4-[(propanoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propanoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).