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

C10H16FNO2 — CID 169193086

IUPAC(3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@@H]2C[C@@H](F)CN21
InChIInChI=1S/C10H16FNO2/c1-10(2,3)9-12-5-6(11)4-7(12)8(13)14-9/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m1/s1
InChIKeyDTJCRDCPOXSZJY-BKPPORCPSA-N
MW201.24 g/mol
LogP1.33
Rot. Bonds

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

(3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 169193086) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID169193086
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name(3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@@H]2C[C@@H](F)CN21
InChIInChI=1S/C10H16FNO2/c1-10(2,3)9-12-5-6(11)4-7(12)8(13)14-9/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m1/s1
InChIKeyDTJCRDCPOXSZJY-BKPPORCPSA-N
XLogP1.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one (CID 169193086) is (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)[C@H]1OC(=O)[C@@H]2C[C@@H](F)CN21.
What is the InChIKey of (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is DTJCRDCPOXSZJY-BKPPORCPSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-10(2,3)9-12-5-6(11)4-7(12)8(13)14-9/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m1/s1.
What are the key properties of (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 201.24 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-3-tert-butyl-6-fluoro-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 169193086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).