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

C14H27NO3 — CID 62270670

IUPAC3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)CN(CC(C)C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C14H27NO3/c1-11(2)7-15(8-12(3)4)9-14(13(16)17)5-6-18-10-14/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyMZZDVKPPJOEOHQ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.09
Rot. Bonds7

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

3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid (PubChem CID 62270670) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
PubChem CID62270670
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)CN(CC(C)C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C14H27NO3/c1-11(2)7-15(8-12(3)4)9-14(13(16)17)5-6-18-10-14/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyMZZDVKPPJOEOHQ-UHFFFAOYSA-N
XLogP2.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid (CID 62270670) is 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid is CC(C)CN(CC(C)C)CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is MZZDVKPPJOEOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)7-15(8-12(3)4)9-14(13(16)17)5-6-18-10-14/h11-12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid?
3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-methylpropyl)amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62270670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).