4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid

C12H22N2O5 — CID 115440287

IUPAC4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCOCC(C)NC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O5/c1-9(7-18-2)14-11(17)13-8-12(10(15)16)3-5-19-6-4-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXSAMJOJTVZYIDJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.20
Rot. Bonds6

About 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440287) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440287
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCOCC(C)NC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O5/c1-9(7-18-2)14-11(17)13-8-12(10(15)16)3-5-19-6-4-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyXSAMJOJTVZYIDJ-UHFFFAOYSA-N
XLogP0.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1-methoxypropan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280404
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
1-[(2R)-1-methoxypropan-2-yl]-3-[(1-propylcyclopropyl)methyl]urea
CID 97098099
1-(1-methoxypropan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919516
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440287) is 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid is COCC(C)NC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is XSAMJOJTVZYIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-9(7-18-2)14-11(17)13-8-12(10(15)16)3-5-19-6-4-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxypropan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).