4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid

C13H25NO3 — CID 55066813

IUPAC4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCN(CC1(C(=O)O)CCOCC1)C(C)C
InChIInChI=1S/C13H25NO3/c1-4-7-14(11(2)3)10-13(12(15)16)5-8-17-9-6-13/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyLOFSZTZOMUXZKH-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds6

About 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid

4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 55066813) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID55066813
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCN(CC1(C(=O)O)CCOCC1)C(C)C
InChIInChI=1S/C13H25NO3/c1-4-7-14(11(2)3)10-13(12(15)16)5-8-17-9-6-13/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyLOFSZTZOMUXZKH-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid (CID 55066813) is 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid is CCCN(CC1(C(=O)O)CCOCC1)C(C)C.
What is the InChIKey of 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is LOFSZTZOMUXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-7-14(11(2)3)10-13(12(15)16)5-8-17-9-6-13/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid?
4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(propyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55066813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).