ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate

C20H25NO4 — CID 95052340

IUPACethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCO[C@H]3CCCC[C@@H]32)oc2ccccc12
InChIInChI=1S/C20H25NO4/c1-2-23-20(22)19-14-7-3-5-9-16(14)25-18(19)13-21-11-12-24-17-10-6-4-8-15(17)21/h3,5,7,9,15,17H,2,4,6,8,10-13H2,1H3/t15-,17-/m0/s1
InChIKeyIASAEEYNPIUAJF-RDJZCZTQSA-N
MW343.42 g/mol
LogP3.75
Rot. Bonds4

About ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate

ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate (PubChem CID 95052340) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
PubChem CID95052340
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCO[C@H]3CCCC[C@@H]32)oc2ccccc12
InChIInChI=1S/C20H25NO4/c1-2-23-20(22)19-14-7-3-5-9-16(14)25-18(19)13-21-11-12-24-17-10-6-4-8-15(17)21/h3,5,7,9,15,17H,2,4,6,8,10-13H2,1H3/t15-,17-/m0/s1
InChIKeyIASAEEYNPIUAJF-RDJZCZTQSA-N
XLogP3.75
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate (CID 95052340) is ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCO[C@H]3CCCC[C@@H]32)oc2ccccc12.
What is the InChIKey of ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate?
The InChIKey is IASAEEYNPIUAJF-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H25NO4/c1-2-23-20(22)19-14-7-3-5-9-16(14)25-18(19)13-21-11-12-24-17-10-6-4-8-15(17)21/h3,5,7,9,15,17H,2,4,6,8,10-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate?
ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 95052340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).