tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate

C18H24N2O2 — CID 67373009

IUPACtert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-14-12-19(13-15-20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,11-15H2,1-3H3
InChIKeyZAVSRNMYLSNEHE-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate

tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate (PubChem CID 67373009) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
PubChem CID67373009
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nametert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-14-12-19(13-15-20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,11-15H2,1-3H3
InChIKeyZAVSRNMYLSNEHE-UHFFFAOYSA-N
XLogP2.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid
CID 155973119
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
CID 19022859
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-[3-(4-hydroxy-2-oxochromen-8-yl)prop-2-ynyl]piperazine-1-carboxylate
CID 175626457
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate (CID 67373009) is tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate?
The InChIKey is ZAVSRNMYLSNEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-14-12-19(13-15-20)11-7-10-16-8-5-4-6-9-16/h4-6,8-9H,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate?
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate is sourced from PubChem (CID 67373009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).