[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate

C21H25F2NO4 — CID 55417583

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H25F2NO4/c1-12(18(25)24-16-4-2-3-5-17(16)28-20(22)23)27-19(26)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15,20H,6-11H2,1H3,(H,24,25)
InChIKeyKJVIKDUBKPEMFT-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.37
Rot. Bonds6

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate (PubChem CID 55417583) has the molecular formula C21H25F2NO4 and a molecular weight of 393.43 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
PubChem CID55417583
Molecular FormulaC21H25F2NO4
Molecular Weight393.43 g/mol
Exact Mass393.18
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H25F2NO4/c1-12(18(25)24-16-4-2-3-5-17(16)28-20(22)23)27-19(26)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15,20H,6-11H2,1H3,(H,24,25)
InChIKeyKJVIKDUBKPEMFT-UHFFFAOYSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
2-(cyclopropylmethoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 86846916
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
(2R)-2-(1-adamantylamino)-N-(2-methoxyphenyl)propanamide
CID 9358506
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55518336
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622069
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 55425996

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate (CID 55417583) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate?
The InChIKey is KJVIKDUBKPEMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO4/c1-12(18(25)24-16-4-2-3-5-17(16)28-20(22)23)27-19(26)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15,20H,6-11H2,1H3,(H,24,25).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 55417583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).