6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate

C20H32N2O7 — CID 24749734

IUPAC6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@@](NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N2O7/c1-17(2,3)28-15(25)20(21-16(26)29-18(4,5)6)11-10-19(14(24)27-7)9-8-12-22(19)13(20)23/h8-12H2,1-7H3,(H,21,26)/t19-,20-/m1/s1
InChIKeyRUHVTIOMACEDBS-WOJBJXKFSA-N
MW412.48 g/mol
LogP1.92
Rot. Bonds3

About 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate

6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate (PubChem CID 24749734) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
PubChem CID24749734
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@@](NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N2O7/c1-17(2,3)28-15(25)20(21-16(26)29-18(4,5)6)11-10-19(14(24)27-7)9-8-12-22(19)13(20)23/h8-12H2,1-7H3,(H,21,26)/t19-,20-/m1/s1
InChIKeyRUHVTIOMACEDBS-WOJBJXKFSA-N
XLogP1.92
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidine-1,3-dicarboxylate
CID 146435090
methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 24749729
methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
CID 124636317
tert-butyl N-[1-(2-sulfanylidenepyrrolidin-1-yl)cyclopropyl]carbamate
CID 19691531
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
tert-butyl N-[(3R)-1-(1-carbamoylcyclopentyl)-2-oxopyrrolidin-3-yl]carbamate
CID 10614962
tert-butyl N-(1-methyl-3-oxocyclopentyl)carbamate
CID 126970299
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.4]heptane-2-carboxylate
CID 129452599
tert-butyl 1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxocyclopentane-1-carboxylate
CID 102076053
tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate
CID 78357944
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate (CID 24749734) is 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate is COC(=O)[C@]12CCCN1C(=O)[C@@](NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate?
The InChIKey is RUHVTIOMACEDBS-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-17(2,3)28-15(25)20(21-16(26)29-18(4,5)6)11-10-19(14(24)27-7)9-8-12-22(19)13(20)23/h8-12H2,1-7H3,(H,21,26)/t19-,20-/m1/s1.
What are the key properties of 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate?
6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate is sourced from PubChem (CID 24749734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).