4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid

C13H25N3O4 — CID 66248592

IUPAC4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC(CCN(C)C)NC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(5-6-16(3)4)14-12(19)15-10-7-20-8-13(10,2)11(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyAAUBOSHERXRQMD-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.12
Rot. Bonds6

About 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid

4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66248592) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid
PubChem CID66248592
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid
SMILESCC(CCN(C)C)NC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(5-6-16(3)4)14-12(19)15-10-7-20-8-13(10,2)11(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)(H2,14,15,19)
InChIKeyAAUBOSHERXRQMD-UHFFFAOYSA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66238551
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66239168
4-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66239571
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66239572
4-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66240183
4-[Ethyl(3,3,3-trifluoropropylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66246150
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248790
4-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248987
3-Methyl-4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66248988
3-Methyl-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66248989
3-Methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66249165
3-Methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid (CID 66248592) is 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid is CC(CCN(C)C)NC(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is AAUBOSHERXRQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(5-6-16(3)4)14-12(19)15-10-7-20-8-13(10,2)11(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid?
4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66248592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).