4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid

C13H19N3O5 — CID 115440478

IUPAC4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(CNC(=O)NCC2(C(=O)O)CCOCC2)on1
InChIInChI=1S/C13H19N3O5/c1-9-6-10(21-16-9)7-14-12(19)15-8-13(11(17)18)2-4-20-5-3-13/h6H,2-5,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyMRSNZVGBGJYKCX-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.66
Rot. Bonds5

About 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid

4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 115440478) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID115440478
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(CNC(=O)NCC2(C(=O)O)CCOCC2)on1
InChIInChI=1S/C13H19N3O5/c1-9-6-10(21-16-9)7-14-12(19)15-8-13(11(17)18)2-4-20-5-3-13/h6H,2-5,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyMRSNZVGBGJYKCX-UHFFFAOYSA-N
XLogP0.66
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017221
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
1-[[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436856
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
1-(cyclooctylmethyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 71881577
3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
CID 81069651
4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541889
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 115598489
2,2,3-trimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
CID 65263958
N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 53017058
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid (CID 115440478) is 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid is Cc1cc(CNC(=O)NCC2(C(=O)O)CCOCC2)on1.
What is the InChIKey of 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is MRSNZVGBGJYKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-9-6-10(21-16-9)7-14-12(19)15-8-13(11(17)18)2-4-20-5-3-13/h6H,2-5,7-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).