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

C18H23NO5 — CID 146045368

IUPAC(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-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(OC)c1OC
InChIInChI=1S/C18H23NO5/c1-4-18(17(21)22)10-11-8-9-14(18)19(11)16(20)12-6-5-7-13(23-2)15(12)24-3/h5-7,11,14H,4,8-10H2,1-3H3,(H,21,22)/t11-,14+,18+/m0/s1
InChIKeyJQLGFHWEDWRTPH-UCMVZMLTSA-N
MW333.38 g/mol
LogP2.56
Rot. Bonds5

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

(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146045368) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146045368
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-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(OC)c1OC
InChIInChI=1S/C18H23NO5/c1-4-18(17(21)22)10-11-8-9-14(18)19(11)16(20)12-6-5-7-13(23-2)15(12)24-3/h5-7,11,14H,4,8-10H2,1-3H3,(H,21,22)/t11-,14+,18+/m0/s1
InChIKeyJQLGFHWEDWRTPH-UCMVZMLTSA-N
XLogP2.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-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-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041694
(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-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039549
(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-ethyl-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146042083
(1R,2R,4S)-7-(2-cyclopentylacetyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043446
(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
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 91924414
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146045368) is (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-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(OC)c1OC.
What is the InChIKey of (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JQLGFHWEDWRTPH-UCMVZMLTSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-18(17(21)22)10-11-8-9-14(18)19(11)16(20)12-6-5-7-13(23-2)15(12)24-3/h5-7,11,14H,4,8-10H2,1-3H3,(H,21,22)/t11-,14+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2,3-dimethoxybenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146045368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).