ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

C15H19NO4 — CID 101119268

IUPACethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2c3ccc(OC)cc3O[C@H]2C1
InChIInChI=1S/C15H19NO4/c1-3-19-15(17)16-7-6-12-11-5-4-10(18-2)8-13(11)20-14(12)9-16/h4-5,8,12,14H,3,6-7,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyUPFIIAHHDVPHDQ-JSGCOSHPSA-N
MW277.32 g/mol
LogP2.40
Rot. Bonds2

About ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (PubChem CID 101119268) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
PubChem CID101119268
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1CC[C@H]2c3ccc(OC)cc3O[C@H]2C1
InChIInChI=1S/C15H19NO4/c1-3-19-15(17)16-7-6-12-11-5-4-10(18-2)8-13(11)20-14(12)9-16/h4-5,8,12,14H,3,6-7,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyUPFIIAHHDVPHDQ-JSGCOSHPSA-N
XLogP2.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (CID 101119268) is ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is CCOC(=O)N1CC[C@H]2c3ccc(OC)cc3O[C@H]2C1.
What is the InChIKey of ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The InChIKey is UPFIIAHHDVPHDQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-19-15(17)16-7-6-12-11-5-4-10(18-2)8-13(11)20-14(12)9-16/h4-5,8,12,14H,3,6-7,9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,9aR)-7-methoxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 101119268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).