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

C15H18FNO3 — CID 118414483

IUPAC(3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@@H](CF)C(C)C(=O)N23)cc1
InChIInChI=1S/C15H18FNO3/c1-9-12(7-16)13-8-20-15(17(13)14(9)18)10-3-5-11(19-2)6-4-10/h3-6,9,12-13,15H,7-8H2,1-2H3/t9?,12-,13+,15+/m0/s1
InChIKeyNBBFTYUXVZWNMM-FJRQFOEVSA-N
MW279.31 g/mol
LogP2.16
Rot. Bonds3

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

(3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414483) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414483
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOc1ccc([C@H]2OC[C@@H]3[C@@H](CF)C(C)C(=O)N23)cc1
InChIInChI=1S/C15H18FNO3/c1-9-12(7-16)13-8-20-15(17(13)14(9)18)10-3-5-11(19-2)6-4-10/h3-6,9,12-13,15H,7-8H2,1-2H3/t9?,12-,13+,15+/m0/s1
InChIKeyNBBFTYUXVZWNMM-FJRQFOEVSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-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,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414483) is (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is COc1ccc([C@H]2OC[C@@H]3[C@@H](CF)C(C)C(=O)N23)cc1.
What is the InChIKey of (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NBBFTYUXVZWNMM-FJRQFOEVSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-9-12(7-16)13-8-20-15(17(13)14(9)18)10-3-5-11(19-2)6-4-10/h3-6,9,12-13,15H,7-8H2,1-2H3/t9?,12-,13+,15+/m0/s1.
What are the key properties of (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-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 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,7aS)-7-(fluoromethyl)-3-(4-methoxyphenyl)-6-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).