4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid

C18H22N2O4 — CID 122020421

IUPAC4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid
SMILESCOC1C2CC3CN(C(=O)NCc4ccc(C(=O)O)cc4)C1C3C2
InChIInChI=1S/C18H22N2O4/c1-24-16-12-6-13-9-20(15(16)14(13)7-12)18(23)19-8-10-2-4-11(5-3-10)17(21)22/h2-5,12-16H,6-9H2,1H3,(H,19,23)(H,21,22)
InChIKeyBGZIZBPEKLGDRA-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.95
Rot. Bonds4

About 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid

4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020421) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid
PubChem CID122020421
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid
SMILESCOC1C2CC3CN(C(=O)NCc4ccc(C(=O)O)cc4)C1C3C2
InChIInChI=1S/C18H22N2O4/c1-24-16-12-6-13-9-20(15(16)14(13)7-12)18(23)19-8-10-2-4-11(5-3-10)17(21)22/h2-5,12-16H,6-9H2,1H3,(H,19,23)(H,21,22)
InChIKeyBGZIZBPEKLGDRA-UHFFFAOYSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(2-methyl-4-phenylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122021125
(1S,2R,3S,6R,7R)-2-hydroxy-N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-azatricyclo[4.2.1.03,7]nonane-4-carboxamide
CID 129433897
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122021060
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020325
1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61192553

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid (CID 122020421) is 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid is COC1C2CC3CN(C(=O)NCc4ccc(C(=O)O)cc4)C1C3C2.
What is the InChIKey of 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is BGZIZBPEKLGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-16-12-6-13-9-20(15(16)14(13)7-12)18(23)19-8-10-2-4-11(5-3-10)17(21)22/h2-5,12-16H,6-9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid?
4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).