methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C16H24BNO5 — CID 162684072

IUPACmethyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2CC(B3OC(C)(C)C(C)(C)O3)=CC(=O)N21
InChIInChI=1S/C16H24BNO5/c1-15(2)16(3,4)23-17(22-15)10-8-11-6-7-12(14(20)21-5)18(11)13(19)9-10/h9,11-12H,6-8H2,1-5H3/t11?,12-/m0/s1
InChIKeyLTKFXBNRBSTXID-KIYNQFGBSA-N
MW321.18 g/mol
LogP1.48
Rot. Bonds2

About methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684072) has the molecular formula C16H24BNO5 and a molecular weight of 321.18 g/mol. Its IUPAC name is methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684072
Molecular FormulaC16H24BNO5
Molecular Weight321.18 g/mol
Exact Mass321.17
IUPAC Namemethyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2CC(B3OC(C)(C)C(C)(C)O3)=CC(=O)N21
InChIInChI=1S/C16H24BNO5/c1-15(2)16(3,4)23-17(22-15)10-8-11-6-7-12(14(20)21-5)18(11)13(19)9-10/h9,11-12H,6-8H2,1-5H3/t11?,12-/m0/s1
InChIKeyLTKFXBNRBSTXID-KIYNQFGBSA-N
XLogP1.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684072) is methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1CCC2CC(B3OC(C)(C)C(C)(C)O3)=CC(=O)N21.
What is the InChIKey of methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is LTKFXBNRBSTXID-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H24BNO5/c1-15(2)16(3,4)23-17(22-15)10-8-11-6-7-12(14(20)21-5)18(11)13(19)9-10/h9,11-12H,6-8H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 321.18 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).