methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate

C16H16N2O5 — CID 10881609

IUPACmethyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(C)=O)CC3=O
InChIInChI=1S/C16H16N2O5/c1-8(19)17-11-7-13(20)10-5-3-4-9-6-12(16(22)23-2)18(14(9)10)15(11)21/h3-5,11-12H,6-7H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyYXXBCHWDZMPKEM-RYUDHWBXSA-N
MW316.31 g/mol
LogP0.21
Rot. Bonds2

About methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate

methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate (PubChem CID 10881609) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate
PubChem CID10881609
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(C)=O)CC3=O
InChIInChI=1S/C16H16N2O5/c1-8(19)17-11-7-13(20)10-5-3-4-9-6-12(16(22)23-2)18(14(9)10)15(11)21/h3-5,11-12H,6-7H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
InChIKeyYXXBCHWDZMPKEM-RYUDHWBXSA-N
XLogP0.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate?
The IUPAC name of methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate (CID 10881609) is methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate.
What is the SMILES notation for methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate?
The canonical SMILES for methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate is COC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(C)=O)CC3=O.
What is the InChIKey of methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate?
The InChIKey is YXXBCHWDZMPKEM-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-8(19)17-11-7-13(20)10-5-3-4-9-6-12(16(22)23-2)18(14(9)10)15(11)21/h3-5,11-12H,6-7H2,1-2H3,(H,17,19)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate?
methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,11S)-11-acetamido-9,12-dioxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylate is sourced from PubChem (CID 10881609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).