(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C13H14FNO3 — CID 118414570

IUPAC(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3CC(F)C(=O)N32)cc1
InChIInChI=1S/C13H14FNO3/c1-17-10-4-2-8(3-5-10)13-15-9(7-18-13)6-11(14)12(15)16/h2-5,9,11,13H,6-7H2,1H3/t9-,11?,13+/m0/s1
InChIKeyBKRMVPWZBWKGKC-PXVZOOEYSA-N
MW251.26 g/mol
LogP1.66
Rot. Bonds2

About (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414570) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414570
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3CC(F)C(=O)N32)cc1
InChIInChI=1S/C13H14FNO3/c1-17-10-4-2-8(3-5-10)13-15-9(7-18-13)6-11(14)12(15)16/h2-5,9,11,13H,6-7H2,1H3/t9-,11?,13+/m0/s1
InChIKeyBKRMVPWZBWKGKC-PXVZOOEYSA-N
XLogP1.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734609
3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15202863
(3R,7aS)-6-methoxy-3-(4-methoxyphenyl)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 155671104
3-fluoro-7-(4-methoxyphenyl)-3-methyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 142734620
4-(4-methoxyphenyl)-2-methyloxolane
CID 173252493
(2S,4S)-2-(4-methoxyphenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
CID 102477659
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
1-cycloheptyl-4-cyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 3401054
5-(4-methoxyphenyl)-1,5,7,7a-tetrahydro-[1,3]thiazolo[3,4-c][1,3]oxazol-3-one
CID 117063247
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
2-(4-methoxyphenyl)-3-nitroso-1,3-oxazolidine
CID 101429995
(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11046357

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414570) is (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is COc1ccc([C@H]2OC[C@@H]3CC(F)C(=O)N32)cc1.
What is the InChIKey of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is BKRMVPWZBWKGKC-PXVZOOEYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-17-10-4-2-8(3-5-10)13-15-9(7-18-13)6-11(14)12(15)16/h2-5,9,11,13H,6-7H2,1H3/t9-,11?,13+/m0/s1.
What are the key properties of (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 251.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).