diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate

C17H25NO5 — CID 129371782

IUPACdiethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H]2[C@@H](C1)C(=O)[C@H]1CCCN12
InChIInChI=1S/C17H25NO5/c1-3-22-15(20)17(16(21)23-4-2)8-7-12-11(10-17)14(19)13-6-5-9-18(12)13/h11-13H,3-10H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyASTMRLPYJIVQKR-FRRDWIJNSA-N
MW323.39 g/mol
LogP1.31
Rot. Bonds4

About diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate

diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate (PubChem CID 129371782) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate
PubChem CID129371782
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namediethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H]2[C@@H](C1)C(=O)[C@H]1CCCN12
InChIInChI=1S/C17H25NO5/c1-3-22-15(20)17(16(21)23-4-2)8-7-12-11(10-17)14(19)13-6-5-9-18(12)13/h11-13H,3-10H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyASTMRLPYJIVQKR-FRRDWIJNSA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate with MolForge

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Related Compounds

methyl (3aR,4aR,6S,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylate
CID 129371789
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ethyl 2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-3-carboxylate
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diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
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ethyl 3-(2-ethylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
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ethyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-aminocyclopentane-1-carboxylate
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diethyl 1-chlorosulfonylpiperidine-4,4-dicarboxylate
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ethyl 1-(methylamino)-3-(2-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
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diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate?
The IUPAC name of diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate (CID 129371782) is diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate?
The canonical SMILES for diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@H]2[C@@H](C1)C(=O)[C@H]1CCCN12.
What is the InChIKey of diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate?
The InChIKey is ASTMRLPYJIVQKR-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-22-15(20)17(16(21)23-4-2)8-7-12-11(10-17)14(19)13-6-5-9-18(12)13/h11-13H,3-10H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate?
diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate is sourced from PubChem (CID 129371782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).