[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate

C19H31N5O4 — CID 177068784

IUPAC[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)O[C@H](C)CC(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C19H31N5O4/c1-3-27-18(25)8-12(2)28-19(26)16-10-15-9-13(4-6-14(15)11-20-16)5-7-17-21-23-24-22-17/h12-16,20H,3-11H2,1-2H3,(H,21,22,23,24)/t12-,13-,14+,15-,16+/m1/s1/i11D2,16D
InChIKeyFMXLEKLJINQKDX-AMXBHDGZSA-N
MW396.51 g/mol
LogP1.41
Rot. Bonds8

About [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate

[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate (PubChem CID 177068784) has the molecular formula C19H31N5O4 and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
PubChem CID177068784
Molecular FormulaC19H31N5O4
Molecular Weight396.51 g/mol
Exact Mass396.26
IUPAC Name[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)O[C@H](C)CC(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C19H31N5O4/c1-3-27-18(25)8-12(2)28-19(26)16-10-15-9-13(4-6-14(15)11-20-16)5-7-17-21-23-24-22-17/h12-16,20H,3-11H2,1-2H3,(H,21,22,23,24)/t12-,13-,14+,15-,16+/m1/s1/i11D2,16D
InChIKeyFMXLEKLJINQKDX-AMXBHDGZSA-N
XLogP1.41
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate (CID 177068784) is [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate.
What is the SMILES notation for [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The canonical SMILES for [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate is [2H]C1([2H])N[C@]([2H])(C(=O)O[C@H](C)CC(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21.
What is the InChIKey of [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The InChIKey is FMXLEKLJINQKDX-AMXBHDGZSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-3-27-18(25)8-12(2)28-19(26)16-10-15-9-13(4-6-14(15)11-20-16)5-7-17-21-23-24-22-17/h12-16,20H,3-11H2,1-2H3,(H,21,22,23,24)/t12-,13-,14+,15-,16+/m1/s1/i11D2,16D.
What are the key properties of [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 177068784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).