4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid

C14H25NO3 — CID 55067007

IUPAC4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)CN(CC1(C(=O)O)CCOCC1)C1CC1
InChIInChI=1S/C14H25NO3/c1-11(2)9-15(12-3-4-12)10-14(13(16)17)5-7-18-8-6-14/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyXZKLFJRSWMSIGG-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.99
Rot. Bonds6

About 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid

4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 55067007) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID55067007
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)CN(CC1(C(=O)O)CCOCC1)C1CC1
InChIInChI=1S/C14H25NO3/c1-11(2)9-15(12-3-4-12)10-14(13(16)17)5-7-18-8-6-14/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyXZKLFJRSWMSIGG-UHFFFAOYSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid (CID 55067007) is 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid is CC(C)CN(CC1(C(=O)O)CCOCC1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is XZKLFJRSWMSIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-11(2)9-15(12-3-4-12)10-14(13(16)17)5-7-18-8-6-14/h11-12H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid?
4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2-methylpropyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55067007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).