benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid

C18H21F2NO3 — CID 66720237

IUPACbenzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C12CC3(O)CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C18H21F2NO3/c19-15-7-16(20)9-17(8-15,12-18(24,10-15)11-16)21(14(22)23)6-13-4-2-1-3-5-13/h1-5,24H,6-12H2,(H,22,23)
InChIKeyCEAKIXRZOVLJGC-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.43
Rot. Bonds3

About benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid

benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid (PubChem CID 66720237) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid.

Molecular Properties

Compound Namebenzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid
PubChem CID66720237
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid
SMILESO=C(O)N(Cc1ccccc1)C12CC3(O)CC(F)(CC(F)(C3)C1)C2
InChIInChI=1S/C18H21F2NO3/c19-15-7-16(20)9-17(8-15,12-18(24,10-15)11-16)21(14(22)23)6-13-4-2-1-3-5-13/h1-5,24H,6-12H2,(H,22,23)
InChIKeyCEAKIXRZOVLJGC-UHFFFAOYSA-N
XLogP3.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid?
The IUPAC name of benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid (CID 66720237) is benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid.
What is the SMILES notation for benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid?
The canonical SMILES for benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid is O=C(O)N(Cc1ccccc1)C12CC3(O)CC(F)(CC(F)(C3)C1)C2.
What is the InChIKey of benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid?
The InChIKey is CEAKIXRZOVLJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3/c19-15-7-16(20)9-17(8-15,12-18(24,10-15)11-16)21(14(22)23)6-13-4-2-1-3-5-13/h1-5,24H,6-12H2,(H,22,23).
What are the key properties of benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid?
benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid has a molecular weight of 337.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3,5-difluoro-7-hydroxy-1-adamantyl)carbamic acid is sourced from PubChem (CID 66720237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).