[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C22H27F2NO5 — CID 7213683

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-28-18-7-16(2-3-17(18)30-21(23)24)20(27)29-11-19(26)25-12-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15,21H,4-6,8-12H2,1H3,(H,25,26)
InChIKeyHATORWARHHZRCZ-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.79
Rot. Bonds8

About [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7213683) has the molecular formula C22H27F2NO5 and a molecular weight of 423.46 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7213683
Molecular FormulaC22H27F2NO5
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-28-18-7-16(2-3-17(18)30-21(23)24)20(27)29-11-19(26)25-12-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15,21H,4-6,8-12H2,1H3,(H,25,26)
InChIKeyHATORWARHHZRCZ-UHFFFAOYSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7213683) is [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is HATORWARHHZRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO5/c1-28-18-7-16(2-3-17(18)30-21(23)24)20(27)29-11-19(26)25-12-22-8-13-4-14(9-22)6-15(5-13)10-22/h2-3,7,13-15,21H,4-6,8-12H2,1H3,(H,25,26).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 423.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7213683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).