ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate

C14H19FN4O3 — CID 125247080

IUPACethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate
SMILESCCOC(=O)CN1C[C@H]2OCCN(c3ncc(F)cn3)[C@H]2C1
InChIInChI=1S/C14H19FN4O3/c1-2-21-13(20)9-18-7-11-12(8-18)22-4-3-19(11)14-16-5-10(15)6-17-14/h5-6,11-12H,2-4,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyLMEGJGQNYQBFPZ-NWDGAFQWSA-N
MW310.33 g/mol
LogP0.07
Rot. Bonds4

About ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate

ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate (PubChem CID 125247080) has the molecular formula C14H19FN4O3 and a molecular weight of 310.33 g/mol. Its IUPAC name is ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate
PubChem CID125247080
Molecular FormulaC14H19FN4O3
Molecular Weight310.33 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate
SMILESCCOC(=O)CN1C[C@H]2OCCN(c3ncc(F)cn3)[C@H]2C1
InChIInChI=1S/C14H19FN4O3/c1-2-21-13(20)9-18-7-11-12(8-18)22-4-3-19(11)14-16-5-10(15)6-17-14/h5-6,11-12H,2-4,7-9H2,1H3/t11-,12+/m0/s1
InChIKeyLMEGJGQNYQBFPZ-NWDGAFQWSA-N
XLogP0.07
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate?
The IUPAC name of ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate (CID 125247080) is ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate is CCOC(=O)CN1C[C@H]2OCCN(c3ncc(F)cn3)[C@H]2C1.
What is the InChIKey of ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate?
The InChIKey is LMEGJGQNYQBFPZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H19FN4O3/c1-2-21-13(20)9-18-7-11-12(8-18)22-4-3-19(11)14-16-5-10(15)6-17-14/h5-6,11-12H,2-4,7-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate?
ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate has a molecular weight of 310.33 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]acetate is sourced from PubChem (CID 125247080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).