tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate

C19H29N3O5 — CID 90065506

IUPACtert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(26)21-13-11-20(12-14-21)15(23)7-5-4-6-10-22-16(24)8-9-17(22)25/h8-9H,4-7,10-14H2,1-3H3
InChIKeyDQBHYFWQBLMNPX-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.55
Rot. Bonds6

About tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate

tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate (PubChem CID 90065506) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
PubChem CID90065506
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H29N3O5/c1-19(2,3)27-18(26)21-13-11-20(12-14-21)15(23)7-5-4-6-10-22-16(24)8-9-17(22)25/h8-9H,4-7,10-14H2,1-3H3
InChIKeyDQBHYFWQBLMNPX-UHFFFAOYSA-N
XLogP1.55
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
CID 144703044
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperidin-1-ylhexyl)hexanamide;ethane;molecular hydrogen
CID 145076573
tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 123856873
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
CID 125425975
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
CID 170127694
tert-butyl 4-(5-acetylsulfanylpentanoyl)piperazine-1-carboxylate
CID 89365124
1-[6-[4,4-bis(prop-2-ynyl)piperazin-4-ium-1-yl]-6-oxohexyl]pyrrole-2,5-dione
CID 166454026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate (CID 90065506) is tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate?
The InChIKey is DQBHYFWQBLMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)27-18(26)21-13-11-20(12-14-21)15(23)7-5-4-6-10-22-16(24)8-9-17(22)25/h8-9H,4-7,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 90065506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).