[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C20H23F2NO5 — CID 2998114

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H23F2NO5/c21-18(22)28-15-4-2-1-3-14(15)23-16(24)10-27-17(25)19-6-12-5-13(7-19)9-20(26,8-12)11-19/h1-4,12-13,18,26H,5-11H2,(H,23,24)
InChIKeyVTARJFYRXDMCGG-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.10
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 2998114) has the molecular formula C20H23F2NO5 and a molecular weight of 395.40 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID2998114
Molecular FormulaC20H23F2NO5
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H23F2NO5/c21-18(22)28-15-4-2-1-3-14(15)23-16(24)10-27-17(25)19-6-12-5-13(7-19)9-20(26,8-12)11-19/h1-4,12-13,18,26H,5-11H2,(H,23,24)
InChIKeyVTARJFYRXDMCGG-UHFFFAOYSA-N
XLogP3.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 2998114) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is VTARJFYRXDMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO5/c21-18(22)28-15-4-2-1-3-14(15)23-16(24)10-27-17(25)19-6-12-5-13(7-19)9-20(26,8-12)11-19/h1-4,12-13,18,26H,5-11H2,(H,23,24).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 2998114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).