4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid

C19H25N3O4 — CID 133117352

IUPAC4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C19H25N3O4/c1-20(2)17(23)12-22-16-8-7-15(18(22)24)10-21(11-16)9-13-3-5-14(6-4-13)19(25)26/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyVTOCNQYEJJNPAE-CVEARBPZSA-N
MW359.43 g/mol
LogP0.90
Rot. Bonds5

About 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid

4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid (PubChem CID 133117352) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid
PubChem CID133117352
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(C(=O)O)cc1)C2
InChIInChI=1S/C19H25N3O4/c1-20(2)17(23)12-22-16-8-7-15(18(22)24)10-21(11-16)9-13-3-5-14(6-4-13)19(25)26/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyVTOCNQYEJJNPAE-CVEARBPZSA-N
XLogP0.90
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133122579
2-[(1R,5S)-3-[3-(4-chlorophenyl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133116033
2-[(1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72897633
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
2-[(1S,5R)-3-(3-fluoro-4-methylbenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70733295
2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72905561
2-[(1S,5R)-3-[2-(3,4-dimethylphenoxy)ethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72926473
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
2-[(1S,5R)-3-(4,6-dimethoxypyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 70783249
N,N-dimethyl-2-[(1R,5S)-7-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 133133330
N,N-dimethyl-2-[(1S,5R)-3-(3-methylphenyl)sulfonyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72884923
3-[(1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 91834587

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid (CID 133117352) is 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid is CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(C(=O)O)cc1)C2.
What is the InChIKey of 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid?
The InChIKey is VTOCNQYEJJNPAE-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-20(2)17(23)12-22-16-8-7-15(18(22)24)10-21(11-16)9-13-3-5-14(6-4-13)19(25)26/h3-6,15-16H,7-12H2,1-2H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid?
4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 133117352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).