[2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H27NO6 — CID 8006154

IUPAC[2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc2c1OCCO2
InChIInChI=1S/C22H27NO6/c1-26-17-9-16(10-18-21(17)28-3-2-27-18)22(25)29-11-19(24)23-20-14-5-12-4-13(7-14)8-15(20)6-12/h9-10,12-15,20H,2-8,11H2,1H3,(H,23,24)
InChIKeyROZGTTNMJLIUER-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.56
Rot. Bonds5

About [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8006154) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8006154
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc2c1OCCO2
InChIInChI=1S/C22H27NO6/c1-26-17-9-16(10-18-21(17)28-3-2-27-18)22(25)29-11-19(24)23-20-14-5-12-4-13(7-14)8-15(20)6-12/h9-10,12-15,20H,2-8,11H2,1H3,(H,23,24)
InChIKeyROZGTTNMJLIUER-UHFFFAOYSA-N
XLogP2.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8006154) is [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCC(=O)NC2C3CC4CC(C3)CC2C4)cc2c1OCCO2.
What is the InChIKey of [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ROZGTTNMJLIUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-26-17-9-16(10-18-21(17)28-3-2-27-18)22(25)29-11-19(24)23-20-14-5-12-4-13(7-14)8-15(20)6-12/h9-10,12-15,20H,2-8,11H2,1H3,(H,23,24).
What are the key properties of [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8006154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).