(3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C14H17FN4O2 — CID 141182893

IUPAC(3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILES[N-]=[N+]=NC[C@@H]1CN2C[C@@H](Oc3ccc(F)cc3)C[C@H]2CO1
InChIInChI=1S/C14H17FN4O2/c15-10-1-3-12(4-2-10)21-13-5-11-9-20-14(6-17-18-16)8-19(11)7-13/h1-4,11,13-14H,5-9H2/t11-,13-,14+/m0/s1
InChIKeyVDCWPQYTFYEMBL-FPMFFAJLSA-N
MW292.31 g/mol
LogP2.36
Rot. Bonds4

About (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

(3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 141182893) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID141182893
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILES[N-]=[N+]=NC[C@@H]1CN2C[C@@H](Oc3ccc(F)cc3)C[C@H]2CO1
InChIInChI=1S/C14H17FN4O2/c15-10-1-3-12(4-2-10)21-13-5-11-9-20-14(6-17-18-16)8-19(11)7-13/h1-4,11,13-14H,5-9H2/t11-,13-,14+/m0/s1
InChIKeyVDCWPQYTFYEMBL-FPMFFAJLSA-N
XLogP2.36
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 141182893) is (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is [N-]=[N+]=NC[C@@H]1CN2C[C@@H](Oc3ccc(F)cc3)C[C@H]2CO1.
What is the InChIKey of (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is VDCWPQYTFYEMBL-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H17FN4O2/c15-10-1-3-12(4-2-10)21-13-5-11-9-20-14(6-17-18-16)8-19(11)7-13/h1-4,11,13-14H,5-9H2/t11-,13-,14+/m0/s1.
What are the key properties of (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
(3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 292.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-(azidomethyl)-7-(4-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 141182893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).