5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid

C12H23NO4 — CID 55053981

IUPAC5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)N(CCCO)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO4/c1-9(2)13(6-3-7-14)8-10-4-5-11(17-10)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyRIWASZAJYLEVCF-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.71
Rot. Bonds7

About 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid

5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 55053981) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID55053981
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)N(CCCO)CC1CCC(C(=O)O)O1
InChIInChI=1S/C12H23NO4/c1-9(2)13(6-3-7-14)8-10-4-5-11(17-10)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyRIWASZAJYLEVCF-UHFFFAOYSA-N
XLogP0.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid (CID 55053981) is 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid is CC(C)N(CCCO)CC1CCC(C(=O)O)O1.
What is the InChIKey of 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is RIWASZAJYLEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(2)13(6-3-7-14)8-10-4-5-11(17-10)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid?
5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 55053981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).