tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate

C20H30N2O3 — CID 110312066

IUPACtert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)22-15-13-21(14-16-22)18(23)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3
InChIKeyKGWHSGHVEOPVIO-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate

tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate (PubChem CID 110312066) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
PubChem CID110312066
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1
InChIInChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)22-15-13-21(14-16-22)18(23)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3
InChIKeyKGWHSGHVEOPVIO-UHFFFAOYSA-N
XLogP3.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
tert-butyl 4-(3-phenylpropanoyloxy)piperazine-1-carboxylate
CID 18407618
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate (CID 110312066) is tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate?
The InChIKey is KGWHSGHVEOPVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)22-15-13-21(14-16-22)18(23)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate?
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 110312066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).