tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate

C12H20N2O2 — CID 141100068

IUPACtert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
SMILESC#CCC1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-5-6-10-9-13-7-8-14(10)11(15)16-12(2,3)4/h1,10,13H,6-9H2,2-4H3
InChIKeyFEGWVCNMGGTYCC-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.22
Rot. Bonds1

About tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate

tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate (PubChem CID 141100068) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
PubChem CID141100068
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
SMILESC#CCC1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-5-6-10-9-13-7-8-14(10)11(15)16-12(2,3)4/h1,10,13H,6-9H2,2-4H3
InChIKeyFEGWVCNMGGTYCC-UHFFFAOYSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 164740203
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698
tert-butyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazine-1-carboxylate
CID 67773623
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983
tert-butyl (2S)-2-methylsulfanylpiperazine-1-carboxylate
CID 97170570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate (CID 141100068) is tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate is C#CCC1CNCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate?
The InChIKey is FEGWVCNMGGTYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-6-10-9-13-7-8-14(10)11(15)16-12(2,3)4/h1,10,13H,6-9H2,2-4H3.
What are the key properties of tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate?
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate is sourced from PubChem (CID 141100068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).