tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate

C13H25N3O3 — CID 50986503

IUPACtert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCNCC1
InChIInChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-6-4-5-11(17)16-9-7-14-8-10-16/h14H,4-10H2,1-3H3,(H,15,18)
InChIKeyRDRJEKGXODGJMC-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.72
Rot. Bonds4

About tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate

tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate (PubChem CID 50986503) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
PubChem CID50986503
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCNCC1
InChIInChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-6-4-5-11(17)16-9-7-14-8-10-16/h14H,4-10H2,1-3H3,(H,15,18)
InChIKeyRDRJEKGXODGJMC-UHFFFAOYSA-N
XLogP0.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(4-oxo-4-piperazin-1-ylbutyl)amino]acetate;formic acid
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tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
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tert-butyl N-[2-(1,4-diazepane-1-carbothioylamino)ethyl]carbamate
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N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
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tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
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tert-butyl N-[4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]carbamate
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tert-butyl N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate
CID 70213372
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate?
The IUPAC name of tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate (CID 50986503) is tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCNCC1.
What is the InChIKey of tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate?
The InChIKey is RDRJEKGXODGJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-6-4-5-11(17)16-9-7-14-8-10-16/h14H,4-10H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate?
tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate has a molecular weight of 271.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate is sourced from PubChem (CID 50986503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).