ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C19H23NO5 — CID 164688168

IUPACethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO5/c1-3-19(18(22)23-4-2)10-13-6-8-16(19)20(13)17(21)12-5-7-14-15(9-12)25-11-24-14/h5,7,9,13,16H,3-4,6,8,10-11H2,1-2H3/t13-,16+,19+/m1/s1
InChIKeyWMSYPECSKLJXQB-AZOIQLNYSA-N
MW345.40 g/mol
LogP2.75
Rot. Bonds4

About ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164688168) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164688168
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nameethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO5/c1-3-19(18(22)23-4-2)10-13-6-8-16(19)20(13)17(21)12-5-7-14-15(9-12)25-11-24-14/h5,7,9,13,16H,3-4,6,8,10-11H2,1-2H3/t13-,16+,19+/m1/s1
InChIKeyWMSYPECSKLJXQB-AZOIQLNYSA-N
XLogP2.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164699771
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134788189
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 142326717
ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146039112
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl (1S,2S,4R)-2-ethyl-7-[2-(4-oxoquinazolin-3-yl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164691384
(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
ethyl (1S,2S,4R)-2-benzyl-7-(1,6-dimethyl-4-oxopyridine-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690701
[4-(aminooxymethyl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 39377171

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164688168) is ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WMSYPECSKLJXQB-AZOIQLNYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-19(18(22)23-4-2)10-13-6-8-16(19)20(13)17(21)12-5-7-14-15(9-12)25-11-24-14/h5,7,9,13,16H,3-4,6,8,10-11H2,1-2H3/t13-,16+,19+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164688168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).