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

C21H25F2NO5 — CID 7214369

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C21H25F2NO5/c1-27-17-7-15(2-3-16(17)29-20(22)23)19(26)28-11-18(25)24-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14,20H,4-6,8-11H2,1H3,(H,24,25)
InChIKeyRBOVXAKBRCAQKQ-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.54
Rot. Bonds7

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

[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7214369) has the molecular formula C21H25F2NO5 and a molecular weight of 409.43 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7214369
Molecular FormulaC21H25F2NO5
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C21H25F2NO5/c1-27-17-7-15(2-3-16(17)29-20(22)23)19(26)28-11-18(25)24-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14,20H,4-6,8-11H2,1H3,(H,24,25)
InChIKeyRBOVXAKBRCAQKQ-UHFFFAOYSA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7214369) is [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is RBOVXAKBRCAQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO5/c1-27-17-7-15(2-3-16(17)29-20(22)23)19(26)28-11-18(25)24-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,12-14,20H,4-6,8-11H2,1H3,(H,24,25).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 409.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7214369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).