4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid

C18H25NO4 — CID 122032455

IUPAC4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2COC3(CCCCCC3)O2)cc1
InChIInChI=1S/C18H25NO4/c20-17(21)15-7-5-14(6-8-15)11-19-12-16-13-22-18(23-16)9-3-1-2-4-10-18/h5-8,16,19H,1-4,9-13H2,(H,20,21)
InChIKeyKONXCUSYTPRTTF-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.94
Rot. Bonds5

About 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid

4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid (PubChem CID 122032455) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid
PubChem CID122032455
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2COC3(CCCCCC3)O2)cc1
InChIInChI=1S/C18H25NO4/c20-17(21)15-7-5-14(6-8-15)11-19-12-16-13-22-18(23-16)9-3-1-2-4-10-18/h5-8,16,19H,1-4,9-13H2,(H,20,21)
InChIKeyKONXCUSYTPRTTF-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]methyl]-N-methylbenzamide
CID 97338254
4-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009248
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
CID 122032454
N'-[(4-chlorophenyl)methyl]-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18583975
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(pyridin-4-ylmethyl)oxamide
CID 16955838
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-phenylpropanamide
CID 7423508
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]furan-2-carboxamide
CID 41412119
1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 97337095

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid (CID 122032455) is 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCC2COC3(CCCCCC3)O2)cc1.
What is the InChIKey of 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid?
The InChIKey is KONXCUSYTPRTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c20-17(21)15-7-5-14(6-8-15)11-19-12-16-13-22-18(23-16)9-3-1-2-4-10-18/h5-8,16,19H,1-4,9-13H2,(H,20,21).
What are the key properties of 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid?
4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 122032455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).