[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate

C22H27NO5 — CID 7434274

IUPAC[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H27NO5/c24-20(23-11-17-12-26-18-3-1-2-4-19(18)28-17)13-27-21(25)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-17H,5-13H2,(H,23,24)/t14?,15?,16?,17-,22?/m1/s1
InChIKeyUPQNPOWPQPHNQC-GOWZHPGHSA-N
MW385.46 g/mol
LogP2.70
Rot. Bonds5

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 7434274) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID7434274
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H27NO5/c24-20(23-11-17-12-26-18-3-1-2-4-19(18)28-17)13-27-21(25)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-17H,5-13H2,(H,23,24)/t14?,15?,16?,17-,22?/m1/s1
InChIKeyUPQNPOWPQPHNQC-GOWZHPGHSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
2-benzhydryloxy-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55359889
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7434232
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 7434274) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is UPQNPOWPQPHNQC-GOWZHPGHSA-N. The full InChI is InChI=1S/C22H27NO5/c24-20(23-11-17-12-26-18-3-1-2-4-19(18)28-17)13-27-21(25)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,14-17H,5-13H2,(H,23,24)/t14?,15?,16?,17-,22?/m1/s1.
What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7434274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).