4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid

C10H19NO3 — CID 84670127

IUPAC4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
SMILESCC(C)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H19NO3/c1-8(2)11-7-10(9(12)13)3-5-14-6-4-10/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyZNQXYNMGTNOAIK-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.87
Rot. Bonds4

About 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid

4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid (PubChem CID 84670127) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
PubChem CID84670127
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
SMILESCC(C)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H19NO3/c1-8(2)11-7-10(9(12)13)3-5-14-6-4-10/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyZNQXYNMGTNOAIK-UHFFFAOYSA-N
XLogP0.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440287

Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid (CID 84670127) is 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid is CC(C)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is ZNQXYNMGTNOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(2)11-7-10(9(12)13)3-5-14-6-4-10/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid?
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 201.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 84670127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).