ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C18H23N3O3 — CID 146042638

IUPACethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cccc2nonc12
InChIInChI=1S/C18H23N3O3/c1-3-18(17(22)23-4-2)10-13-8-9-15(18)21(13)11-12-6-5-7-14-16(12)20-24-19-14/h5-7,13,15H,3-4,8-11H2,1-2H3/t13-,15+,18+/m0/s1
InChIKeyILZACXLBGNEHJH-JCKWVBRZSA-N
MW329.40 g/mol
LogP2.92
Rot. Bonds5

About ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146042638) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146042638
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cccc2nonc12
InChIInChI=1S/C18H23N3O3/c1-3-18(17(22)23-4-2)10-13-8-9-15(18)21(13)11-12-6-5-7-14-16(12)20-24-19-14/h5-7,13,15H,3-4,8-11H2,1-2H3/t13-,15+,18+/m0/s1
InChIKeyILZACXLBGNEHJH-JCKWVBRZSA-N
XLogP2.92
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146039112
ethyl (1R,2R,4S)-2-ethyl-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146040504
ethyl (1R,2R,4S)-2-ethyl-7-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146038567
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698554
ethyl (1R,2R,4S)-2-ethyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044852
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164689358
ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4,5-dihydroxypiperidine-3-carboxylate
CID 155964031
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146042638) is ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1cccc2nonc12.
What is the InChIKey of ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ILZACXLBGNEHJH-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-18(17(22)23-4-2)10-13-8-9-15(18)21(13)11-12-6-5-7-14-16(12)20-24-19-14/h5-7,13,15H,3-4,8-11H2,1-2H3/t13-,15+,18+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146042638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).