3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid

C23H26N2O3 — CID 154820299

IUPAC3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
SMILESCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H26N2O3/c1-24-22(28)23(13-16-6-3-2-4-7-16)14-19-10-11-20(23)25(19)15-17-8-5-9-18(12-17)21(26)27/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,24,28)(H,26,27)/t19-,20+,23+/m0/s1
InChIKeyNOZGTBKVETXGDE-MIZPHKNDSA-N
MW378.47 g/mol
LogP3.10
Rot. Bonds6

About 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid

3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid (PubChem CID 154820299) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
PubChem CID154820299
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
SMILESCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H26N2O3/c1-24-22(28)23(13-16-6-3-2-4-7-16)14-19-10-11-20(23)25(19)15-17-8-5-9-18(12-17)21(26)27/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,24,28)(H,26,27)/t19-,20+,23+/m0/s1
InChIKeyNOZGTBKVETXGDE-MIZPHKNDSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154816979
(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 163334442
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
CID 146045320
[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
CID 155909778
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
methyl (1S,2S,5R)-8-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801145
N-(8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 59134547
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-2-piperazin-1-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165421038
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid (CID 154820299) is 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid is CNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid?
The InChIKey is NOZGTBKVETXGDE-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-24-22(28)23(13-16-6-3-2-4-7-16)14-19-10-11-20(23)25(19)15-17-8-5-9-18(12-17)21(26)27/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,24,28)(H,26,27)/t19-,20+,23+/m0/s1.
What are the key properties of 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid?
3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid is sourced from PubChem (CID 154820299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).