methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C15H25NO3 — CID 58289497

IUPACmethyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21
InChIInChI=1S/C15H25NO3/c1-9-8-12(14(18)19-5)16-11(9)7-6-10(13(16)17)15(2,3)4/h9-12H,6-8H2,1-5H3/t9-,10+,11-,12+/m1/s1
InChIKeyZOOLRFUKNLQDQI-KXNHARMFSA-N
MW267.37 g/mol
LogP2.22
Rot. Bonds1

About methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 58289497) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID58289497
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21
InChIInChI=1S/C15H25NO3/c1-9-8-12(14(18)19-5)16-11(9)7-6-10(13(16)17)15(2,3)4/h9-12H,6-8H2,1-5H3/t9-,10+,11-,12+/m1/s1
InChIKeyZOOLRFUKNLQDQI-KXNHARMFSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,3S,6S,8aS)-1-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10783470
methyl (1R,3S,6S,8aS)-1-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10716108
methyl (1R,3S,6S,8Z,10aR)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168981214
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate
CID 101237918
methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 163762607
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 11369589
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 58289497) is methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](C)[C@H]2CC[C@H](C(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is ZOOLRFUKNLQDQI-KXNHARMFSA-N. The full InChI is InChI=1S/C15H25NO3/c1-9-8-12(14(18)19-5)16-11(9)7-6-10(13(16)17)15(2,3)4/h9-12H,6-8H2,1-5H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 58289497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).