[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate

C21H25NO5 — CID 8518171

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO5/c23-19(22-9-12-1-2-17-18(8-12)27-11-26-17)10-25-21(24)20-15-4-13-3-14(6-15)7-16(20)5-13/h1-2,8,13-16,20H,3-7,9-11H2,(H,22,23)
InChIKeyXOHIUGMIEDJNRE-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.65
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8518171) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8518171
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
SMILESO=C(COC(=O)C1C2CC3CC(C2)CC1C3)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO5/c23-19(22-9-12-1-2-17-18(8-12)27-11-26-17)10-25-21(24)20-15-4-13-3-14(6-15)7-16(20)5-13/h1-2,8,13-16,20H,3-7,9-11H2,(H,22,23)
InChIKeyXOHIUGMIEDJNRE-UHFFFAOYSA-N
XLogP2.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203621
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544072
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2431293

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate (CID 8518171) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate is O=C(COC(=O)C1C2CC3CC(C2)CC1C3)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is XOHIUGMIEDJNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c23-19(22-9-12-1-2-17-18(8-12)27-11-26-17)10-25-21(24)20-15-4-13-3-14(6-15)7-16(20)5-13/h1-2,8,13-16,20H,3-7,9-11H2,(H,22,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).