(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H17Cl2NO3 — CID 146041694

IUPAC(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-2-16(15(21)22)8-9-6-7-12(16)19(9)14(20)10-4-3-5-11(17)13(10)18/h3-5,9,12H,2,6-8H2,1H3,(H,21,22)/t9-,12+,16+/m0/s1
InChIKeyBMVYITVOBVNMFN-PXTQAZKISA-N
MW342.22 g/mol
LogP3.85
Rot. Bonds3

About (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146041694) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146041694
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-2-16(15(21)22)8-9-6-7-12(16)19(9)14(20)10-4-3-5-11(17)13(10)18/h3-5,9,12H,2,6-8H2,1H3,(H,21,22)/t9-,12+,16+/m0/s1
InChIKeyBMVYITVOBVNMFN-PXTQAZKISA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045368
(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039950
(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146044355
(1R,2R,4S)-2-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146042083
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039170
(2,3-dichlorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63764835
(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039549
ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698554
[(1S,2S,4R)-2-ethyl-2-(morpholine-4-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-quinolin-5-ylmethanone
CID 135111845
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 163333459

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146041694) is (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BMVYITVOBVNMFN-PXTQAZKISA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-2-16(15(21)22)8-9-6-7-12(16)19(9)14(20)10-4-3-5-11(17)13(10)18/h3-5,9,12H,2,6-8H2,1H3,(H,21,22)/t9-,12+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 342.22 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).