(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C9H14FNO3 — CID 118414133

IUPAC(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2C[C@](F)(CO)C(=O)N21
InChIInChI=1S/C9H14FNO3/c1-8(2)11-6(4-14-8)3-9(10,5-12)7(11)13/h6,12H,3-5H2,1-2H3/t6-,9-/m0/s1
InChIKeyXRTBMZKJMAJFIH-RCOVLWMOSA-N
MW203.21 g/mol
LogP0.05
Rot. Bonds1

About (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414133) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414133
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Name(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2C[C@](F)(CO)C(=O)N21
InChIInChI=1S/C9H14FNO3/c1-8(2)11-6(4-14-8)3-9(10,5-12)7(11)13/h6,12H,3-5H2,1-2H3/t6-,9-/m0/s1
InChIKeyXRTBMZKJMAJFIH-RCOVLWMOSA-N
XLogP0.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414133) is (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2C[C@](F)(CO)C(=O)N21.
What is the InChIKey of (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is XRTBMZKJMAJFIH-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-8(2)11-6(4-14-8)3-9(10,5-12)7(11)13/h6,12H,3-5H2,1-2H3/t6-,9-/m0/s1.
What are the key properties of (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 203.21 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-6-fluoro-6-(hydroxymethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).