tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate

C20H26N4O3 — CID 168500241

IUPACtert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESC#CC1CC(=O)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)C1
InChIInChI=1S/C20H26N4O3/c1-5-15-12-18(25)24(14-15)17-7-6-16(13-21-17)22-8-10-23(11-9-22)19(26)27-20(2,3)4/h1,6-7,13,15H,8-12,14H2,2-4H3
InChIKeyJIVBASLCHPSFBN-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 168500241) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID168500241
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
SMILESC#CC1CC(=O)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)C1
InChIInChI=1S/C20H26N4O3/c1-5-15-12-18(25)24(14-15)17-7-6-16(13-21-17)22-8-10-23(11-9-22)19(26)27-20(2,3)4/h1,6-7,13,15H,8-12,14H2,2-4H3
InChIKeyJIVBASLCHPSFBN-UHFFFAOYSA-N
XLogP2.12
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate (CID 168500241) is tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate is C#CC1CC(=O)N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)C1.
What is the InChIKey of tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JIVBASLCHPSFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-15-12-18(25)24(14-15)17-7-6-16(13-21-17)22-8-10-23(11-9-22)19(26)27-20(2,3)4/h1,6-7,13,15H,8-12,14H2,2-4H3.
What are the key properties of tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).