methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

C17H22N2O6 — CID 12041265

IUPACmethyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCc2c(C(C)=O)cc(NC(=O)OC(C)(C)C)c(=O)n21
InChIInChI=1S/C17H22N2O6/c1-9(20)10-8-11(18-16(23)25-17(2,3)4)14(21)19-12(10)6-7-13(19)15(22)24-5/h8,13H,6-7H2,1-5H3,(H,18,23)/t13-/m0/s1
InChIKeyODWOPVUTKZHOQN-ZDUSSCGKSA-N
MW350.37 g/mol
LogP2.06
Rot. Bonds3

About methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate

methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (PubChem CID 12041265) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
PubChem CID12041265
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCc2c(C(C)=O)cc(NC(=O)OC(C)(C)C)c(=O)n21
InChIInChI=1S/C17H22N2O6/c1-9(20)10-8-11(18-16(23)25-17(2,3)4)14(21)19-12(10)6-7-13(19)15(22)24-5/h8,13H,6-7H2,1-5H3,(H,18,23)/t13-/m0/s1
InChIKeyODWOPVUTKZHOQN-ZDUSSCGKSA-N
XLogP2.06
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate (CID 12041265) is methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1CCc2c(C(C)=O)cc(NC(=O)OC(C)(C)C)c(=O)n21.
What is the InChIKey of methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
The InChIKey is ODWOPVUTKZHOQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-9(20)10-8-11(18-16(23)25-17(2,3)4)14(21)19-12(10)6-7-13(19)15(22)24-5/h8,13H,6-7H2,1-5H3,(H,18,23)/t13-/m0/s1.
What are the key properties of methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate?
methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-8-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 12041265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).