3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid

C14H28N2O3 — CID 55055458

IUPAC3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)CN(CCN(C)C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C14H28N2O3/c1-12(2)9-16(7-6-15(3)4)10-14(13(17)18)5-8-19-11-14/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyAORDPTCYBZHVBL-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.00
Rot. Bonds8

About 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid

3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid (PubChem CID 55055458) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
PubChem CID55055458
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)CN(CCN(C)C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C14H28N2O3/c1-12(2)9-16(7-6-15(3)4)10-14(13(17)18)5-8-19-11-14/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyAORDPTCYBZHVBL-UHFFFAOYSA-N
XLogP1.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid (CID 55055458) is 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid is CC(C)CN(CCN(C)C)CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is AORDPTCYBZHVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-12(2)9-16(7-6-15(3)4)10-14(13(17)18)5-8-19-11-14/h12H,5-11H2,1-4H3,(H,17,18).
What are the key properties of 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 272.39 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 55055458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).