(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane

C15H20FNO2 — CID 10825587

IUPAC(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
SMILESCC1(C)O[C@@H]2C[C@@H](N(Cc3ccccc3)O2)[C@@]1(C)F
InChIInChI=1S/C15H20FNO2/c1-14(2)15(3,16)12-9-13(18-14)19-17(12)10-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+,15-/m1/s1
InChIKeyDBOXQOKQLGYKJX-VNHYZAJKSA-N
MW265.33 g/mol
LogP3.06
Rot. Bonds2

About (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane

(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane (PubChem CID 10825587) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
PubChem CID10825587
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
SMILESCC1(C)O[C@@H]2C[C@@H](N(Cc3ccccc3)O2)[C@@]1(C)F
InChIInChI=1S/C15H20FNO2/c1-14(2)15(3,16)12-9-13(18-14)19-17(12)10-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+,15-/m1/s1
InChIKeyDBOXQOKQLGYKJX-VNHYZAJKSA-N
XLogP3.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
CID 85239567
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
ethyl 1-benzyl-3a-methyl-4,5,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5-carboxylate
CID 164834670
(1-benzyl-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl)methanol
CID 11843239
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 139090986
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane (CID 10825587) is (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane is CC1(C)O[C@@H]2C[C@@H](N(Cc3ccccc3)O2)[C@@]1(C)F.
What is the InChIKey of (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
The InChIKey is DBOXQOKQLGYKJX-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-14(2)15(3,16)12-9-13(18-14)19-17(12)10-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+,15-/m1/s1.
What are the key properties of (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane?
(1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane has a molecular weight of 265.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-6-benzyl-4-fluoro-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10825587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).