(4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C9H17FN2O — CID 130657637

IUPAC(4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@@H]2CN(CCF)C[C@H]21
InChIInChI=1S/C9H17FN2O/c1-11-4-5-13-9-7-12(3-2-10)6-8(9)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyZECJABAKHPQASG-RKDXNWHRSA-N
MW188.25 g/mol
LogP-0.03
Rot. Bonds2

About (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 130657637) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID130657637
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name(4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCO[C@@H]2CN(CCF)C[C@H]21
InChIInChI=1S/C9H17FN2O/c1-11-4-5-13-9-7-12(3-2-10)6-8(9)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyZECJABAKHPQASG-RKDXNWHRSA-N
XLogP-0.03
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 130657637) is (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCO[C@@H]2CN(CCF)C[C@H]21.
What is the InChIKey of (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is ZECJABAKHPQASG-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17FN2O/c1-11-4-5-13-9-7-12(3-2-10)6-8(9)11/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 188.25 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(2-fluoroethyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 130657637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).