ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate

C25H31N3O3 — CID 91670674

IUPACethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1C[C@]2(NC(C)=O)CCN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C25H31N3O3/c1-3-31-24(30)28-18-25(26-19(2)29)14-15-27(16-20-10-6-4-7-11-20)17-22(25)23(28)21-12-8-5-9-13-21/h4-13,22-23H,3,14-18H2,1-2H3,(H,26,29)/t22-,23-,25-/m1/s1
InChIKeyNTKAEMXYUGWFRO-VDKIKQQVSA-N
MW421.54 g/mol
LogP3.60
Rot. Bonds5

About ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate

ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 91670674) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID91670674
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCCOC(=O)N1C[C@]2(NC(C)=O)CCN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C25H31N3O3/c1-3-31-24(30)28-18-25(26-19(2)29)14-15-27(16-20-10-6-4-7-11-20)17-22(25)23(28)21-12-8-5-9-13-21/h4-13,22-23H,3,14-18H2,1-2H3,(H,26,29)/t22-,23-,25-/m1/s1
InChIKeyNTKAEMXYUGWFRO-VDKIKQQVSA-N
XLogP3.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 91670674) is ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate is CCOC(=O)N1C[C@]2(NC(C)=O)CCN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is NTKAEMXYUGWFRO-VDKIKQQVSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-31-24(30)28-18-25(26-19(2)29)14-15-27(16-20-10-6-4-7-11-20)17-22(25)23(28)21-12-8-5-9-13-21/h4-13,22-23H,3,14-18H2,1-2H3,(H,26,29)/t22-,23-,25-/m1/s1.
What are the key properties of ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,7aS)-7a-acetamido-5-benzyl-3-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 91670674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).