(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C20H28N2O4 — CID 154564383

IUPAC(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCCN(C)CC(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C20H28N2O4/c1-21(10-11-26-2)14-18(23)22-16-8-9-17(22)20(13-16,19(24)25)12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,24,25)/t16-,17+,20+/m0/s1
InChIKeyJBCULCRTUFPMRC-SQGPQFPESA-N
MW360.45 g/mol
LogP1.64
Rot. Bonds8

About (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154564383) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154564383
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCCN(C)CC(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C20H28N2O4/c1-21(10-11-26-2)14-18(23)22-16-8-9-17(22)20(13-16,19(24)25)12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,24,25)/t16-,17+,20+/m0/s1
InChIKeyJBCULCRTUFPMRC-SQGPQFPESA-N
XLogP1.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-benzyl-4-hydroxy-1-[2-[2-methoxyethyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 163319576
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043529
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960
(1R,2R,4S)-2-benzyl-7-(4-methoxy-2-methylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146046473
(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
ethyl (1S,2S,4R)-2-benzyl-7-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694471
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844
(3S,4R)-1-[2-[2-methoxyethyl(methyl)amino]acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70757310
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-propoxyethanone
CID 146046155

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154564383) is (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COCCN(C)CC(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2.
What is the InChIKey of (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JBCULCRTUFPMRC-SQGPQFPESA-N. The full InChI is InChI=1S/C20H28N2O4/c1-21(10-11-26-2)14-18(23)22-16-8-9-17(22)20(13-16,19(24)25)12-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,24,25)/t16-,17+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154564383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).