1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate

C21H25NO5 — CID 7190791

IUPAC1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO5/c23-19(25-11-13-1-2-17-18(6-13)27-12-26-17)10-22-20(24)21-7-14-3-15(8-21)5-16(4-14)9-21/h1-2,6,14-16H,3-5,7-12H2,(H,22,24)
InChIKeyPYEHIMREDOWUGV-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.79
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate

1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190791) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190791
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25NO5/c23-19(25-11-13-1-2-17-18(6-13)27-12-26-17)10-22-20(24)21-7-14-3-15(8-21)5-16(4-14)9-21/h1-2,6,14-16H,3-5,7-12H2,(H,22,24)
InChIKeyPYEHIMREDOWUGV-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 2-(adamantane-1-carbonylamino)acetate
CID 7190613
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
CID 55313867
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
(4-bromophenyl)methyl 3-(adamantane-1-carbonylamino)propanoate
CID 8528544
1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 8002354
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190949
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 24653006
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 87044292
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate (CID 7190791) is 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is PYEHIMREDOWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c23-19(25-11-13-1-2-17-18(6-13)27-12-26-17)10-22-20(24)21-7-14-3-15(8-21)5-16(4-14)9-21/h1-2,6,14-16H,3-5,7-12H2,(H,22,24).
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate?
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 371.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).