tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate

C23H35N3O7 — CID 165371056

IUPACtert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOC2CC(OC(=O)c3ccc(NOO)cc3)C2)CC1
InChIInChI=1S/C23H35N3O7/c1-23(2,3)32-22(28)26-12-10-25(11-13-26)9-4-14-30-19-15-20(16-19)31-21(27)17-5-7-18(8-6-17)24-33-29/h5-8,19-20,24,29H,4,9-16H2,1-3H3
InChIKeyKVCFJPVVZADLJR-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.15
Rot. Bonds9

About tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate (PubChem CID 165371056) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate
PubChem CID165371056
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Nametert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCOC2CC(OC(=O)c3ccc(NOO)cc3)C2)CC1
InChIInChI=1S/C23H35N3O7/c1-23(2,3)32-22(28)26-12-10-25(11-13-26)9-4-14-30-19-15-20(16-19)31-21(27)17-5-7-18(8-6-17)24-33-29/h5-8,19-20,24,29H,4,9-16H2,1-3H3
InChIKeyKVCFJPVVZADLJR-UHFFFAOYSA-N
XLogP3.15
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
CID 174426041
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate (CID 165371056) is tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCOC2CC(OC(=O)c3ccc(NOO)cc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is KVCFJPVVZADLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-23(2,3)32-22(28)26-12-10-25(11-13-26)9-4-14-30-19-15-20(16-19)31-21(27)17-5-7-18(8-6-17)24-33-29/h5-8,19-20,24,29H,4,9-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[4-(hydroperoxyamino)benzoyl]oxycyclobutyl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 165371056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).