5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid

C13H24N2O4 — CID 113457975

IUPAC5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
SMILESCC(NC(=O)NCC1CCC(C(=O)O)O1)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(13(2,3)4)15-12(18)14-7-9-5-6-10(19-9)11(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyQLTQUDTVTDGMIO-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.35
Rot. Bonds4

About 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid

5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid (PubChem CID 113457975) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
PubChem CID113457975
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
SMILESCC(NC(=O)NCC1CCC(C(=O)O)O1)C(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-8(13(2,3)4)15-12(18)14-7-9-5-6-10(19-9)11(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyQLTQUDTVTDGMIO-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 82938900
5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688941
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]oxolane-2-carboxylic acid
CID 103266670
5-[[(2-propan-2-yloxyacetyl)amino]methyl]oxolane-2-carboxylic acid
CID 112602301
5-[[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]methyl]oxolane-2-carboxylic acid
CID 106038884
5-[(2-methylpropylamino)methyl]oxolane-2-carboxylic acid
CID 103231044
5-[(3-methylpentan-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 106330184
5-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]oxolane-2-carboxylic acid
CID 103262784
5-[(1-cyclopropylethylamino)methyl]oxolane-2-carboxylic acid
CID 103238552
1-[(2R)-3,3-dimethylbutan-2-yl]-3-[(4-methylcyclohexyl)methyl]urea
CID 99807482
5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid (CID 113457975) is 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid is CC(NC(=O)NCC1CCC(C(=O)O)O1)C(C)(C)C.
What is the InChIKey of 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
The InChIKey is QLTQUDTVTDGMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(13(2,3)4)15-12(18)14-7-9-5-6-10(19-9)11(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid?
5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 113457975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).