tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate

C20H28N2O3 — CID 118733447

IUPACtert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)[C@]2(C)CCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)22-13-16-20(4,17(23)14-22)10-11-21(16)12-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/t16-,20-/m1/s1
InChIKeyNVSYBCWLEHPHQA-OXQOHEQNSA-N
MW344.46 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate

tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 118733447) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID118733447
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)[C@]2(C)CCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)22-13-16-20(4,17(23)14-22)10-11-21(16)12-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/t16-,20-/m1/s1
InChIKeyNVSYBCWLEHPHQA-OXQOHEQNSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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(8aS)-2-benzyl-octahydropyrrolo[1,2-a]piperazin-7-one
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(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7682060
3-(4-Benzylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
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CID 10018790
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CID 2866995
(8aR)-2-benzyl-octahydropyrrolo(1,2-a)pyrazine-1,4,7-trione
CID 132344064
rel-5-(tert-Butyl) 7a-methyl (3aR,7aS)-2-benzyl-3a-fluorohexahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate
CID 162412395
3-(4-Benzylpiperazin-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 2990734
Tert-butyl 4-[2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate (CID 118733447) is tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC(=O)[C@]2(C)CCN(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is NVSYBCWLEHPHQA-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)25-18(24)22-13-16-20(4,17(23)14-22)10-11-21(16)12-15-8-6-5-7-9-15/h5-9,16H,10-14H2,1-4H3/t16-,20-/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?
tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-1-benzyl-3a-methyl-4-oxo-3,5,7,7a-tetrahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 118733447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).