(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C18H22FN3O3 — CID 155548825

IUPAC(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(NC1CCC1)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2
InChIInChI=1S/C18H22FN3O3/c19-11-4-6-13(7-5-11)21-18(24)22-9-14-8-15(16(10-22)25-14)17(23)20-12-2-1-3-12/h4-7,12,14-16H,1-3,8-10H2,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1
InChIKeyYKLBBARGUXNONR-JYJNAYRXSA-N
MW347.39 g/mol
LogP2.12
Rot. Bonds3

About (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155548825) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155548825
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESO=C(NC1CCC1)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2
InChIInChI=1S/C18H22FN3O3/c19-11-4-6-13(7-5-11)21-18(24)22-9-14-8-15(16(10-22)25-14)17(23)20-12-2-1-3-12/h4-7,12,14-16H,1-3,8-10H2,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1
InChIKeyYKLBBARGUXNONR-JYJNAYRXSA-N
XLogP2.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-N'-[rac-(1R,5R,6S,7R)-7-piperidin-1-yl-2-oxabicyclo[3.2.0]hept-6-yl]urea
CID 91779685
(1S,5R,6S)-N-(4-fluorophenyl)-6-(morpholine-4-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155538932
(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155540642
(1S,5R,6S)-3-N,6-N-diphenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155542500
(1S,5R,6S)-3-(3-methylbutyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155543501
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155544220
(1S,5R,6S)-3-(dimethylsulfamoyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155544966
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545835
(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(1S,5R,6S)-3-N-(4-ethylphenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547571
(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-ethylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155555944

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155548825) is (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is O=C(NC1CCC1)[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)cc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is YKLBBARGUXNONR-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-11-4-6-13(7-5-11)21-18(24)22-9-14-8-15(16(10-22)25-14)17(23)20-12-2-1-3-12/h4-7,12,14-16H,1-3,8-10H2,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1.
What are the key properties of (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-N-cyclobutyl-3-N-(4-fluorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155548825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).