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

C10H15F2NO2 — CID 118414111

IUPAC(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@H]1[C@H]2COC(C)(C)N2C(=O)C1(F)F
InChIInChI=1S/C10H15F2NO2/c1-4-6-7-5-15-9(2,3)13(7)8(14)10(6,11)12/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeySJRLDCNGCPSBIG-NKWVEPMBSA-N
MW219.23 g/mol
LogP1.62
Rot. Bonds1

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

(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414111) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414111
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC[C@H]1[C@H]2COC(C)(C)N2C(=O)C1(F)F
InChIInChI=1S/C10H15F2NO2/c1-4-6-7-5-15-9(2,3)13(7)8(14)10(6,11)12/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeySJRLDCNGCPSBIG-NKWVEPMBSA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414111) is (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC[C@H]1[C@H]2COC(C)(C)N2C(=O)C1(F)F.
What is the InChIKey of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is SJRLDCNGCPSBIG-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-4-6-7-5-15-9(2,3)13(7)8(14)10(6,11)12/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 219.23 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).