(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C10H18FNO2 — CID 141470029

IUPAC(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCOC[C@@H]1C(F)CN2[C@@H]1COC2(C)C
InChIInChI=1S/C10H18FNO2/c1-10(2)12-4-8(11)7(5-13-3)9(12)6-14-10/h7-9H,4-6H2,1-3H3/t7-,8?,9-/m1/s1
InChIKeyXLXVXIXMFHKBLF-PSGOWDBMSA-N
MW203.26 g/mol
LogP1.04
Rot. Bonds2

About (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 141470029) has the molecular formula C10H18FNO2 and a molecular weight of 203.26 g/mol. Its IUPAC name is (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID141470029
Molecular FormulaC10H18FNO2
Molecular Weight203.26 g/mol
Exact Mass203.13
IUPAC Name(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCOC[C@@H]1C(F)CN2[C@@H]1COC2(C)C
InChIInChI=1S/C10H18FNO2/c1-10(2)12-4-8(11)7(5-13-3)9(12)6-14-10/h7-9H,4-6H2,1-3H3/t7-,8?,9-/m1/s1
InChIKeyXLXVXIXMFHKBLF-PSGOWDBMSA-N
XLogP1.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7aS)-6-fluoro-6-(methoxymethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470019
(6S,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470020
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470022
(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470027
[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470028
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470030
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470032
(6S,7aS)-6-fluoro-6-(fluoromethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470038
(6R,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470039
[(6R,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470043
(6S,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470045
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470046

Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (CID 141470029) is (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is COC[C@@H]1C(F)CN2[C@@H]1COC2(C)C.
What is the InChIKey of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is XLXVXIXMFHKBLF-PSGOWDBMSA-N. The full InChI is InChI=1S/C10H18FNO2/c1-10(2)12-4-8(11)7(5-13-3)9(12)6-14-10/h7-9H,4-6H2,1-3H3/t7-,8?,9-/m1/s1.
What are the key properties of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 203.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 141470029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).