(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

C17H21FO3 — CID 172571642

IUPAC(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12C[C@@H](OCc3cccc(F)c3)[C@](C)(CC1=O)O2
InChIInChI=1S/C17H21FO3/c1-11(2)17-9-15(16(3,21-17)8-14(17)19)20-10-12-5-4-6-13(18)7-12/h4-7,11,15H,8-10H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyHXOSUVBQTLLLDL-IXDOHACOSA-N
MW292.35 g/mol
LogP3.26
Rot. Bonds4

About (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 172571642) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID172571642
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCC(C)[C@]12C[C@@H](OCc3cccc(F)c3)[C@](C)(CC1=O)O2
InChIInChI=1S/C17H21FO3/c1-11(2)17-9-15(16(3,21-17)8-14(17)19)20-10-12-5-4-6-13(18)7-12/h4-7,11,15H,8-10H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyHXOSUVBQTLLLDL-IXDOHACOSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
CID 172571557
(1R,4S,5R)-5-[(2-bromophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
CID 172571453
(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-methylidene-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571332
(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571660
(4R,5R)-5-methyl-4-phenylmethoxy-5-propan-2-yloxolan-2-one
CID 101357836
2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CID 54677050
N-[(3-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222650
(1R,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 70442191
(5S)-3-[(3-fluorophenyl)methyl]-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 94191065
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one (CID 172571642) is (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is CC(C)[C@]12C[C@@H](OCc3cccc(F)c3)[C@](C)(CC1=O)O2.
What is the InChIKey of (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is HXOSUVBQTLLLDL-IXDOHACOSA-N. The full InChI is InChI=1S/C17H21FO3/c1-11(2)17-9-15(16(3,21-17)8-14(17)19)20-10-12-5-4-6-13(18)7-12/h4-7,11,15H,8-10H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 292.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 172571642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).