4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid

C17H22N2O5 — CID 122020091

IUPAC4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C17H22N2O5/c20-15(21)14-4-2-13(3-5-14)12-18-16(22)19-8-6-17(7-9-19)23-10-1-11-24-17/h2-5H,1,6-12H2,(H,18,22)(H,20,21)
InChIKeyYABZJBVVESQXAI-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.82
Rot. Bonds3

About 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid

4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid (PubChem CID 122020091) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
PubChem CID122020091
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C17H22N2O5/c20-15(21)14-4-2-13(3-5-14)12-18-16(22)19-8-6-17(7-9-19)23-10-1-11-24-17/h2-5H,1,6-12H2,(H,18,22)(H,20,21)
InChIKeyYABZJBVVESQXAI-UHFFFAOYSA-N
XLogP1.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3729330
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 56799710
N-(thiophen-2-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 71785150
N-[(2-chlorophenyl)methyl]-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 3851823
4-[[(2,2-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61202032
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
CID 122020140
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
N-benzyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44901827
4-[[[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020119

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid (CID 122020091) is 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid?
The InChIKey is YABZJBVVESQXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-15(21)14-4-2-13(3-5-14)12-18-16(22)19-8-6-17(7-9-19)23-10-1-11-24-17/h2-5H,1,6-12H2,(H,18,22)(H,20,21).
What are the key properties of 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid?
4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 122020091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).