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Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate

C13H16N2O2 — CID 11195632

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CCc3ccncc3[C@@H]21
InChIInChI=1S/C13H16N2O2/c1-17-13(16)15-7-5-10-3-2-9-4-6-14-8-11(9)12(10)15/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
InChIKeyCKOYIMJBVVHQEG-CMPLNLGQSA-N
MW232.28 g/mol
LogP2.16
Rot. Bonds

About Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate

Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate (PubChem CID 11195632) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate.

Molecular Properties

Compound NameMethyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate
PubChem CID11195632
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CCc3ccncc3[C@@H]21
InChIInChI=1S/C13H16N2O2/c1-17-13(16)15-7-5-10-3-2-9-4-6-14-8-11(9)12(10)15/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
InChIKeyCKOYIMJBVVHQEG-CMPLNLGQSA-N
XLogP2.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate?
The IUPAC name of Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate (CID 11195632) is methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate.
What is the SMILES notation for Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate?
The canonical SMILES for Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate is COC(=O)N1CC[C@@H]2CCc3ccncc3[C@@H]21.
What is the InChIKey of Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate?
The InChIKey is CKOYIMJBVVHQEG-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-13(16)15-7-5-10-3-2-9-4-6-14-8-11(9)12(10)15/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1.
What are the key properties of Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate?
Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (3aS,9bR)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-h]isoquinoline-1-carboxylate is sourced from PubChem (CID 11195632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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