3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid

C16H31NO3 — CID 79489776

IUPAC3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid
SMILESCCC(CC)N(CC(C)C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C16H31NO3/c1-5-14(6-2)17(10-13(3)4)11-16(15(18)19)8-7-9-20-12-16/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyLBEUGZYEJBVKRD-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.01
Rot. Bonds8

About 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid

3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid (PubChem CID 79489776) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid
PubChem CID79489776
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid
SMILESCCC(CC)N(CC(C)C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C16H31NO3/c1-5-14(6-2)17(10-13(3)4)11-16(15(18)19)8-7-9-20-12-16/h13-14H,5-12H2,1-4H3,(H,18,19)
InChIKeyLBEUGZYEJBVKRD-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid (CID 79489776) is 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid is CCC(CC)N(CC(C)C)CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid?
The InChIKey is LBEUGZYEJBVKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-14(6-2)17(10-13(3)4)11-16(15(18)19)8-7-9-20-12-16/h13-14H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid?
3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methylpropyl(pentan-3-yl)amino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 79489776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).