3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid

C18H25NO4 — CID 122032454

IUPAC3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
SMILESCC1CCC2(CC1)OCC(CNCc1cccc(C(=O)O)c1)O2
InChIInChI=1S/C18H25NO4/c1-13-5-7-18(8-6-13)22-12-16(23-18)11-19-10-14-3-2-4-15(9-14)17(20)21/h2-4,9,13,16,19H,5-8,10-12H2,1H3,(H,20,21)
InChIKeyMANPTXZZDYDMNV-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.80
Rot. Bonds5

About 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid

3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid (PubChem CID 122032454) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
PubChem CID122032454
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
SMILESCC1CCC2(CC1)OCC(CNCc1cccc(C(=O)O)c1)O2
InChIInChI=1S/C18H25NO4/c1-13-5-7-18(8-6-13)22-12-16(23-18)11-19-10-14-3-2-4-15(9-14)17(20)21/h2-4,9,13,16,19H,5-8,10-12H2,1H3,(H,20,21)
InChIKeyMANPTXZZDYDMNV-UHFFFAOYSA-N
XLogP2.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009248
4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid
CID 122032455
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
CID 122033784
3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262
3-[[(2-propan-2-yloxolan-3-yl)methylamino]methyl]benzoic acid
CID 122031730
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 7646917
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]pyrimidin-2-amine
CID 75446395
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]benzoic acid
CID 113464047

Frequently Asked Questions

What is the IUPAC name of 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid (CID 122032454) is 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid is CC1CCC2(CC1)OCC(CNCc1cccc(C(=O)O)c1)O2.
What is the InChIKey of 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid?
The InChIKey is MANPTXZZDYDMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-5-7-18(8-6-13)22-12-16(23-18)11-19-10-14-3-2-4-15(9-14)17(20)21/h2-4,9,13,16,19H,5-8,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid?
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).