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

C12H23NO3 — CID 62270652

IUPAC3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCCC(C)CN(C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C12H23NO3/c1-4-10(2)7-13(3)8-12(11(14)15)5-6-16-9-12/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyNYSNDQRRANUVAT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.46
Rot. Bonds6

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

3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid (PubChem CID 62270652) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
PubChem CID62270652
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCCC(C)CN(C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C12H23NO3/c1-4-10(2)7-13(3)8-12(11(14)15)5-6-16-9-12/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyNYSNDQRRANUVAT-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid (CID 62270652) is 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid is CCC(C)CN(C)CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is NYSNDQRRANUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-10(2)7-13(3)8-12(11(14)15)5-6-16-9-12/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-methylbutyl)amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62270652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).