3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid

C17H26N2O3 — CID 166263819

IUPAC3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid
SMILESCC(C)(C)c1cncc(CNCC2(C(=O)O)CCCOC2)c1
InChIInChI=1S/C17H26N2O3/c1-16(2,3)14-7-13(8-18-10-14)9-19-11-17(15(20)21)5-4-6-22-12-17/h7-8,10,19H,4-6,9,11-12H2,1-3H3,(H,20,21)
InChIKeyQCEHJPXNKSBHAM-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.35
Rot. Bonds5

About 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid

3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid (PubChem CID 166263819) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid
PubChem CID166263819
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid
SMILESCC(C)(C)c1cncc(CNCC2(C(=O)O)CCCOC2)c1
InChIInChI=1S/C17H26N2O3/c1-16(2,3)14-7-13(8-18-10-14)9-19-11-17(15(20)21)5-4-6-22-12-17/h7-8,10,19H,4-6,9,11-12H2,1-3H3,(H,20,21)
InChIKeyQCEHJPXNKSBHAM-UHFFFAOYSA-N
XLogP2.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166263818
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972
3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 167983419
3-[[(2-chlorofuran-3-yl)sulfonylamino]methyl]oxane-3-carboxylic acid
CID 167809062
1-[[(3-methyloxan-3-yl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 114114284
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
3-(phenylmethoxycarbonylaminomethyl)oxane-3-carboxylic acid
CID 165478972
3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
(3S)-3-[2-(5-hydroxy-3-pyridinyl)-2-oxoethyl]oxolane-3-carboxylic acid
CID 158867696
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
1-[[[6-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]cyclobutane-1-carboxylic acid
CID 166288554

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid (CID 166263819) is 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid is CC(C)(C)c1cncc(CNCC2(C(=O)O)CCCOC2)c1.
What is the InChIKey of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is QCEHJPXNKSBHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-16(2,3)14-7-13(8-18-10-14)9-19-11-17(15(20)21)5-4-6-22-12-17/h7-8,10,19H,4-6,9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid?
3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 166263819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).