methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate

C15H24N2O5 — CID 15293457

IUPACmethyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H24N2O5/c1-14(2,3)22-13(20)16-10-6-8-15(12(19)21-4)7-5-9-17(15)11(10)18/h10H,5-9H2,1-4H3,(H,16,20)/t10-,15-/m1/s1
InChIKeyAGWLFSYFDFJTHT-MEBBXXQBSA-N
MW312.37 g/mol
LogP1.21
Rot. Bonds2

About methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate

methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate (PubChem CID 15293457) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
PubChem CID15293457
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namemethyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H24N2O5/c1-14(2,3)22-13(20)16-10-6-8-15(12(19)21-4)7-5-9-17(15)11(10)18/h10H,5-9H2,1-4H3,(H,16,20)/t10-,15-/m1/s1
InChIKeyAGWLFSYFDFJTHT-MEBBXXQBSA-N
XLogP1.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The IUPAC name of methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate (CID 15293457) is methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate.
What is the SMILES notation for methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The canonical SMILES for methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate is COC(=O)[C@]12CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The InChIKey is AGWLFSYFDFJTHT-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-14(2,3)22-13(20)16-10-6-8-15(12(19)21-4)7-5-9-17(15)11(10)18/h10H,5-9H2,1-4H3,(H,16,20)/t10-,15-/m1/s1.
What are the key properties of methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate is sourced from PubChem (CID 15293457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).