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

C16H31NO3 — CID 107871177

IUPAC3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C16H31NO3/c1-13(2)5-8-17(9-6-14(3)4)11-16(15(18)19)7-10-20-12-16/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyWBYNTPOQZPVNQY-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.87
Rot. Bonds9

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

3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid (PubChem CID 107871177) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
PubChem CID107871177
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)CC1(C(=O)O)CCOC1
InChIInChI=1S/C16H31NO3/c1-13(2)5-8-17(9-6-14(3)4)11-16(15(18)19)7-10-20-12-16/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyWBYNTPOQZPVNQY-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272540
3-[[2-methylpropyl(propan-2-yl)amino]methyl]oxolane-3-carboxylic acid
CID 62270699
3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272855
3-ethyloxolane-3-carboxylic acid
CID 62740785
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
CID 84655667
3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid
CID 79489776
3-methyl-N-[[3-(methylaminomethyl)oxolan-3-yl]methyl]-N-(3-methylbutyl)butan-1-amine
CID 107871141
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carboxylic acid
CID 62271963
3-(trimethylsilylmethyl)oxolane-3-carboxylic acid
CID 106322960
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
3-[(2-methylpropanoylamino)methyl]oxolane-3-carboxylic acid
CID 165463327
3-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 105417376

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid (CID 107871177) is 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid is CC(C)CCN(CCC(C)C)CC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is WBYNTPOQZPVNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-13(2)5-8-17(9-6-14(3)4)11-16(15(18)19)7-10-20-12-16/h13-14H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid?
3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 107871177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).