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

C15H18FNO3 — CID 118414655

IUPAC(3R,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@@H]1[C@H]2CO[C@H](c3ccc(OC)cc3)N2C(=O)[C@@H]1F
InChIInChI=1S/C15H18FNO3/c1-3-11-12-8-20-15(17(12)14(18)13(11)16)9-4-6-10(19-2)7-5-9/h4-7,11-13,15H,3,8H2,1-2H3/t11-,12-,13-,15-/m1/s1
InChIKeyBEYWDYKCTJSCHX-RGCMKSIDSA-N
MW279.31 g/mol
LogP2.30
Rot. Bonds3

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

(3R,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414655) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3R,6R,7R,7aS)-7-ethyl-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,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414655
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3R,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@@H]1[C@H]2CO[C@H](c3ccc(OC)cc3)N2C(=O)[C@@H]1F
InChIInChI=1S/C15H18FNO3/c1-3-11-12-8-20-15(17(12)14(18)13(11)16)9-4-6-10(19-2)7-5-9/h4-7,11-13,15H,3,8H2,1-2H3/t11-,12-,13-,15-/m1/s1
InChIKeyBEYWDYKCTJSCHX-RGCMKSIDSA-N
XLogP2.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,6R,7R,7aS)-7-ethyl-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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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,7aS)-7-ethyl-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,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414655) is (3R,6R,7R,7aS)-7-ethyl-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,6R,7R,7aS)-7-ethyl-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,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC[C@@H]1[C@H]2CO[C@H](c3ccc(OC)cc3)N2C(=O)[C@@H]1F.
What is the InChIKey of (3R,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is BEYWDYKCTJSCHX-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-11-12-8-20-15(17(12)14(18)13(11)16)9-4-6-10(19-2)7-5-9/h4-7,11-13,15H,3,8H2,1-2H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (3R,6R,7R,7aS)-7-ethyl-6-fluoro-3-(4-methoxyphenyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6R,7R,7aS)-7-ethyl-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 279.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,7aS)-7-ethyl-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 118414655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).