5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid

C12H23NO3 — CID 62298368

IUPAC5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCCN(CC1CCC(C(=O)O)O1)C(C)C
InChIInChI=1S/C12H23NO3/c1-4-7-13(9(2)3)8-10-5-6-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeySLLZPZZJERAKEP-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds6

About 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid

5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 62298368) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID62298368
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCCN(CC1CCC(C(=O)O)O1)C(C)C
InChIInChI=1S/C12H23NO3/c1-4-7-13(9(2)3)8-10-5-6-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeySLLZPZZJERAKEP-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid (CID 62298368) is 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid is CCCN(CC1CCC(C(=O)O)O1)C(C)C.
What is the InChIKey of 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is SLLZPZZJERAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-7-13(9(2)3)8-10-5-6-11(16-10)12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid?
5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[propan-2-yl(propyl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).