[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate

C21H27NO6 — CID 154834372

IUPAC[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate
SMILESCOC(=O)COc1cccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C21H27NO6/c1-13(18-9-14-6-7-15(18)8-14)22-19(23)11-28-21(25)16-4-3-5-17(10-16)27-12-20(24)26-2/h3-5,10,13-15,18H,6-9,11-12H2,1-2H3,(H,22,23)
InChIKeyUDCSJZDKFSSQCV-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.34
Rot. Bonds8

About [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate (PubChem CID 154834372) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate
PubChem CID154834372
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate
SMILESCOC(=O)COc1cccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C21H27NO6/c1-13(18-9-14-6-7-15(18)8-14)22-19(23)11-28-21(25)16-4-3-5-17(10-16)27-12-20(24)26-2/h3-5,10,13-15,18H,6-9,11-12H2,1-2H3,(H,22,23)
InChIKeyUDCSJZDKFSSQCV-UHFFFAOYSA-N
XLogP2.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate with MolForge

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Related Compounds

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342750
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530673
[2-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364701
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 98364700
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
N-[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]-3-(trifluoromethyl)benzamide
CID 98724622
methyl 2-[4-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 98365374
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate?
The IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate (CID 154834372) is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate is COC(=O)COc1cccc(C(=O)OCC(=O)NC(C)C2CC3CCC2C3)c1.
What is the InChIKey of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate?
The InChIKey is UDCSJZDKFSSQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-13(18-9-14-6-7-15(18)8-14)22-19(23)11-28-21(25)16-4-3-5-17(10-16)27-12-20(24)26-2/h3-5,10,13-15,18H,6-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate?
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate has a molecular weight of 389.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 3-(2-methoxy-2-oxoethoxy)benzoate is sourced from PubChem (CID 154834372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).