methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate

C16H20N6O3 — CID 146095873

IUPACmethyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C
InChIInChI=1S/C16H20N6O3/c1-11-8-22(14-15-20-19-10-21(15)7-6-17-14)9-12(11)16(24)18-5-3-4-13(23)25-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,18,24)/b4-3+/t11-,12-/m1/s1
InChIKeyNIRLFIUIYIVXOA-BLDJZWNYSA-N
MW344.38 g/mol
LogP0.04
Rot. Bonds5

About methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate

methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate (PubChem CID 146095873) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate
PubChem CID146095873
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Namemethyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C
InChIInChI=1S/C16H20N6O3/c1-11-8-22(14-15-20-19-10-21(15)7-6-17-14)9-12(11)16(24)18-5-3-4-13(23)25-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,18,24)/b4-3+/t11-,12-/m1/s1
InChIKeyNIRLFIUIYIVXOA-BLDJZWNYSA-N
XLogP0.04
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate (CID 146095873) is methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C.
What is the InChIKey of methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
The InChIKey is NIRLFIUIYIVXOA-BLDJZWNYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-11-8-22(14-15-20-19-10-21(15)7-6-17-14)9-12(11)16(24)18-5-3-4-13(23)25-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,18,24)/b4-3+/t11-,12-/m1/s1.
What are the key properties of methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate has a molecular weight of 344.38 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(3S,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 146095873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).