(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C22H22FNO4 — CID 146045233

IUPAC(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1c(F)cccc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C22H22FNO4/c1-28-19-16(8-5-9-17(19)23)20(25)24-15-10-11-18(24)22(13-15,21(26)27)12-14-6-3-2-4-7-14/h2-9,15,18H,10-13H2,1H3,(H,26,27)/t15-,18+,22+/m0/s1
InChIKeyUXJHNINGUYIUOM-QXATTWAWSA-N
MW383.42 g/mol
LogP3.52
Rot. Bonds5

About (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146045233) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146045233
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1c(F)cccc1C(=O)N1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)O)C2
InChIInChI=1S/C22H22FNO4/c1-28-19-16(8-5-9-17(19)23)20(25)24-15-10-11-18(24)22(13-15,21(26)27)12-14-6-3-2-4-7-14/h2-9,15,18H,10-13H2,1H3,(H,26,27)/t15-,18+,22+/m0/s1
InChIKeyUXJHNINGUYIUOM-QXATTWAWSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-2-benzyl-7-(4-methoxy-2-methylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146046473
(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045368
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(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-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
(1R,2R,4S)-2-benzyl-7-[2-[2-methoxyethyl(methyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154564383
ethyl (1S,2S,4R)-2-benzyl-7-(2-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689271
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041694
(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039950
ethyl (1S,2S,4R)-2-benzyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164687844

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146045233) is (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COc1c(F)cccc1C(=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-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UXJHNINGUYIUOM-QXATTWAWSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-28-19-16(8-5-9-17(19)23)20(25)24-15-10-11-18(24)22(13-15,21(26)27)12-14-6-3-2-4-7-14/h2-9,15,18H,10-13H2,1H3,(H,26,27)/t15-,18+,22+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146045233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).