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

C11H16FNO2 — CID 118414577

IUPAC(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@]1(F)C[C@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C11H16FNO2/c1-4-5-11(12)6-8-7-15-10(2,3)13(8)9(11)14/h4,8H,1,5-7H2,2-3H3/t8-,11-/m0/s1
InChIKeyAINJXOXTZXKMSB-KWQFWETISA-N
MW213.25 g/mol
LogP1.64
Rot. Bonds2

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

(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414577) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414577
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@]1(F)C[C@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C11H16FNO2/c1-4-5-11(12)6-8-7-15-10(2,3)13(8)9(11)14/h4,8H,1,5-7H2,2-3H3/t8-,11-/m0/s1
InChIKeyAINJXOXTZXKMSB-KWQFWETISA-N
XLogP1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414577) is (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=CC[C@]1(F)C[C@H]2COC(C)(C)N2C1=O.
What is the InChIKey of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is AINJXOXTZXKMSB-KWQFWETISA-N. The full InChI is InChI=1S/C11H16FNO2/c1-4-5-11(12)6-8-7-15-10(2,3)13(8)9(11)14/h4,8H,1,5-7H2,2-3H3/t8-,11-/m0/s1.
What are the key properties of (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 213.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).