methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate

C15H26N2O4 — CID 135012794

IUPACmethyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CN21
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-10-5-6-11-7-8-12(13(18)20-4)17(11)9-10/h10-12H,5-9H2,1-4H3,(H,16,19)/t10-,11+,12+/m1/s1
InChIKeyXFDWRFXMVDPSJB-WOPDTQHZSA-N
MW298.38 g/mol
LogP1.68
Rot. Bonds2

About methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate

methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate (PubChem CID 135012794) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
PubChem CID135012794
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CN21
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-10-5-6-11-7-8-12(13(18)20-4)17(11)9-10/h10-12H,5-9H2,1-4H3,(H,16,19)/t10-,11+,12+/m1/s1
InChIKeyXFDWRFXMVDPSJB-WOPDTQHZSA-N
XLogP1.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
The IUPAC name of methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate (CID 135012794) is methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate.
What is the SMILES notation for methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
The canonical SMILES for methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CN21.
What is the InChIKey of methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
The InChIKey is XFDWRFXMVDPSJB-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-10-5-6-11-7-8-12(13(18)20-4)17(11)9-10/h10-12H,5-9H2,1-4H3,(H,16,19)/t10-,11+,12+/m1/s1.
What are the key properties of methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate is sourced from PubChem (CID 135012794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).