[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate

C15H22N2O3 — CID 15690943

IUPAC[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@H]1CCN2CCCC[C@@H]2[C@H]1CO)c1ccc[nH]1
InChIInChI=1S/C15H22N2O3/c18-10-11-13-5-1-2-8-17(13)9-6-14(11)20-15(19)12-4-3-7-16-12/h3-4,7,11,13-14,16,18H,1-2,5-6,8-10H2/t11-,13-,14+/m1/s1
InChIKeyRVWTUSYTKKQYFP-BNOWGMLFSA-N
MW278.35 g/mol
LogP1.41
Rot. Bonds3

About [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate

[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 15690943) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID15690943
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@H]1CCN2CCCC[C@@H]2[C@H]1CO)c1ccc[nH]1
InChIInChI=1S/C15H22N2O3/c18-10-11-13-5-1-2-8-17(13)9-6-14(11)20-15(19)12-4-3-7-16-12/h3-4,7,11,13-14,16,18H,1-2,5-6,8-10H2/t11-,13-,14+/m1/s1
InChIKeyRVWTUSYTKKQYFP-BNOWGMLFSA-N
XLogP1.41
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate (CID 15690943) is [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate is O=C(O[C@H]1CCN2CCCC[C@@H]2[C@H]1CO)c1ccc[nH]1.
What is the InChIKey of [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is RVWTUSYTKKQYFP-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-10-11-13-5-1-2-8-17(13)9-6-14(11)20-15(19)12-4-3-7-16-12/h3-4,7,11,13-14,16,18H,1-2,5-6,8-10H2/t11-,13-,14+/m1/s1.
What are the key properties of [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
[(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15690943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).