[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

C22H27F2NO5 — CID 7213971

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-12(19(26)25-22-9-13-5-14(10-22)7-15(6-13)11-22)29-20(27)16-3-4-17(30-21(23)24)18(8-16)28-2/h3-4,8,12-15,21H,5-7,9-11H2,1-2H3,(H,25,26)/t12-,13?,14?,15?,22?/m1/s1
InChIKeyVAWSLMHZSJSJIO-HCVBEMKVSA-N
MW423.46 g/mol
LogP3.93
Rot. Bonds7

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7213971) has the molecular formula C22H27F2NO5 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7213971
Molecular FormulaC22H27F2NO5
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-12(19(26)25-22-9-13-5-14(10-22)7-15(6-13)11-22)29-20(27)16-3-4-17(30-21(23)24)18(8-16)28-2/h3-4,8,12-15,21H,5-7,9-11H2,1-2H3,(H,25,26)/t12-,13?,14?,15?,22?/m1/s1
InChIKeyVAWSLMHZSJSJIO-HCVBEMKVSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

Methyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-3-methoxybenzoate
CID 3646368
[2-(1-Adamantylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 4374201
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 24685868
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3,4-dimethoxybenzoate
CID 2376888
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2485092
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 2997691
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3,4-dimethoxybenzoate
CID 4344800
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 4794681
[1-Oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 3,4-dimethoxybenzoate
CID 16228986
[2-(1-Adamantylamino)-2-oxoethyl] 3-methoxybenzoate
CID 4301429
[2-(1-Adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 4203331
[2-(1-Adamantylamino)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 4424917

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7213971) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is VAWSLMHZSJSJIO-HCVBEMKVSA-N. The full InChI is InChI=1S/C22H27F2NO5/c1-12(19(26)25-22-9-13-5-14(10-22)7-15(6-13)11-22)29-20(27)16-3-4-17(30-21(23)24)18(8-16)28-2/h3-4,8,12-15,21H,5-7,9-11H2,1-2H3,(H,25,26)/t12-,13?,14?,15?,22?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 423.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7213971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).