4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid

C13H24N2O4 — CID 115440388

IUPAC4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)CNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O4/c1-12(2,3)8-14-11(18)15-9-13(10(16)17)4-6-19-7-5-13/h4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyLFXFAOKSNYSDAK-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.21
Rot. Bonds4

About 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440388) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440388
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCC(C)(C)CNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O4/c1-12(2,3)8-14-11(18)15-9-13(10(16)17)4-6-19-7-5-13/h4-9H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyLFXFAOKSNYSDAK-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120543239
4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440478
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439832

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440388) is 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid is CC(C)(C)CNC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is LFXFAOKSNYSDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-12(2,3)8-14-11(18)15-9-13(10(16)17)4-6-19-7-5-13/h4-9H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).