tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate

C20H33NO4 — CID 129373015

IUPACtert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
SMILESCCOC(=O)CC/C=C1/CC[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C20H33NO4/c1-5-24-18(22)10-6-8-15-11-12-16-9-7-13-21(17(16)14-15)19(23)25-20(2,3)4/h8,16-17H,5-7,9-14H2,1-4H3/b15-8-/t16-,17-/m0/s1
InChIKeyNSXKVQNHXBAKRT-LYXSOASSSA-N
MW351.49 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate

tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate (PubChem CID 129373015) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
PubChem CID129373015
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
SMILESCCOC(=O)CC/C=C1/CC[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C20H33NO4/c1-5-24-18(22)10-6-8-15-11-12-16-9-7-13-21(17(16)14-15)19(23)25-20(2,3)4/h8,16-17H,5-7,9-14H2,1-4H3/b15-8-/t16-,17-/m0/s1
InChIKeyNSXKVQNHXBAKRT-LYXSOASSSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate (CID 129373015) is tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate is CCOC(=O)CC/C=C1/CC[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C1.
What is the InChIKey of tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
The InChIKey is NSXKVQNHXBAKRT-LYXSOASSSA-N. The full InChI is InChI=1S/C20H33NO4/c1-5-24-18(22)10-6-8-15-11-12-16-9-7-13-21(17(16)14-15)19(23)25-20(2,3)4/h8,16-17H,5-7,9-14H2,1-4H3/b15-8-/t16-,17-/m0/s1.
What are the key properties of tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate?
tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate is sourced from PubChem (CID 129373015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).