methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C14H23NO5 — CID 124842551

IUPACmethyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCCOCC(=O)N1[C@H](C)CC[C@@H]2O[C@H](C(=O)OC)C[C@H]21
InChIInChI=1S/C14H23NO5/c1-4-19-8-13(16)15-9(2)5-6-11-10(15)7-12(20-11)14(17)18-3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKeyCISJZQJWEPXTCU-WYUUTHIRSA-N
MW285.34 g/mol
LogP0.73
Rot. Bonds4

About methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124842551) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124842551
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCCOCC(=O)N1[C@H](C)CC[C@@H]2O[C@H](C(=O)OC)C[C@H]21
InChIInChI=1S/C14H23NO5/c1-4-19-8-13(16)15-9(2)5-6-11-10(15)7-12(20-11)14(17)18-3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKeyCISJZQJWEPXTCU-WYUUTHIRSA-N
XLogP0.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124842551) is methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is CCOCC(=O)N1[C@H](C)CC[C@@H]2O[C@H](C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is CISJZQJWEPXTCU-WYUUTHIRSA-N. The full InChI is InChI=1S/C14H23NO5/c1-4-19-8-13(16)15-9(2)5-6-11-10(15)7-12(20-11)14(17)18-3/h9-12H,4-8H2,1-3H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aS)-4-(2-ethoxyacetyl)-5-methyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124842551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).