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

C17H22FNO3 — CID 118414800

IUPAC(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@]1(F)COCc1ccccc1
InChIInChI=1S/C17H22FNO3/c1-12-14-10-22-16(2,3)19(14)15(20)17(12,18)11-21-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14+,17+/m0/s1
InChIKeyLHAXBGDJLZXRTH-DXCKQFNASA-N
MW307.36 g/mol
LogP2.52
Rot. Bonds4

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

(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414800) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414800
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@]1(F)COCc1ccccc1
InChIInChI=1S/C17H22FNO3/c1-12-14-10-22-16(2,3)19(14)15(20)17(12,18)11-21-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14+,17+/m0/s1
InChIKeyLHAXBGDJLZXRTH-DXCKQFNASA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414800) is (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@]1(F)COCc1ccccc1.
What is the InChIKey of (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is LHAXBGDJLZXRTH-DXCKQFNASA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-14-10-22-16(2,3)19(14)15(20)17(12,18)11-21-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14+,17+/m0/s1.
What are the key properties of (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 307.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aS)-6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).