(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C9H14FNO2 — CID 118414393

IUPAC(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CF)CC(=O)N21
InChIInChI=1S/C9H14FNO2/c1-9(2)11-7(5-13-9)6(4-10)3-8(11)12/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyNJDLRVMWSQUIKF-NKWVEPMBSA-N
MW187.21 g/mol
LogP0.94
Rot. Bonds1

About (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414393) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414393
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CF)CC(=O)N21
InChIInChI=1S/C9H14FNO2/c1-9(2)11-7(5-13-9)6(4-10)3-8(11)12/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyNJDLRVMWSQUIKF-NKWVEPMBSA-N
XLogP0.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414393) is (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2[C@H](CF)CC(=O)N21.
What is the InChIKey of (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NJDLRVMWSQUIKF-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-9(2)11-7(5-13-9)6(4-10)3-8(11)12/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 187.21 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).