tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine

C22H45N5O4 — CID 175303699

IUPACtert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine
SMILESC1CNCCN1.CC(C)(C)OC=O.COC(=O)C1CCN(CCN2CCNCC2)CC1
InChIInChI=1S/C13H25N3O2.C5H10O2.C4H10N2/c1-18-13(17)12-2-6-15(7-3-12)10-11-16-8-4-14-5-9-16;1-5(2,3)7-4-6;1-2-6-4-3-5-1/h12,14H,2-11H2,1H3;4H,1-3H3;5-6H,1-4H2
InChIKeyKUFSZPVKONTOIN-UHFFFAOYSA-N
MW443.63 g/mol
LogP-0.09
Rot. Bonds5

About tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine

tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine (PubChem CID 175303699) has the molecular formula C22H45N5O4 and a molecular weight of 443.63 g/mol. Its IUPAC name is tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine.

Molecular Properties

Compound Nametert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine
PubChem CID175303699
Molecular FormulaC22H45N5O4
Molecular Weight443.63 g/mol
Exact Mass443.35
IUPAC Nametert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine
SMILESC1CNCCN1.CC(C)(C)OC=O.COC(=O)C1CCN(CCN2CCNCC2)CC1
InChIInChI=1S/C13H25N3O2.C5H10O2.C4H10N2/c1-18-13(17)12-2-6-15(7-3-12)10-11-16-8-4-14-5-9-16;1-5(2,3)7-4-6;1-2-6-4-3-5-1/h12,14H,2-11H2,1H3;4H,1-3H3;5-6H,1-4H2
InChIKeyKUFSZPVKONTOIN-UHFFFAOYSA-N
XLogP-0.09
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 158977664
tert-butyl formate;piperazine
CID 159581918
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CID 80547378
tert-butyl formate;carbamic acid;piperazine
CID 174978332
methyl 1-(3-hydroxy-3-methylbutyl)pyrrolidine-3-carboxylate
CID 79823137
methyl 1-(3-piperidin-4-ylpropanoyl)piperidine-4-carboxylate
CID 62212418
methyl 1-(2-ethoxyethyl)piperidine-4-carboxylate
CID 60691218
methyl 1-(2-methylsulfanyloxyethyl)piperidine-4-carboxylate
CID 166152765
methyl 1-(5-aminopentyl)piperidine-4-carboxylate
CID 63382770
tert-butyl formate;4-piperazin-1-ylcyclohexan-1-ol
CID 157274796
4-O-(2-methoxyethyl) 1-O-(2-piperazin-1-ylethyl) cyclohexane-1,4-dicarboxylate
CID 164933248
N-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methyl]acetamide
CID 102736381

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine?
The IUPAC name of tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine (CID 175303699) is tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine.
What is the SMILES notation for tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine?
The canonical SMILES for tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine is C1CNCCN1.CC(C)(C)OC=O.COC(=O)C1CCN(CCN2CCNCC2)CC1.
What is the InChIKey of tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine?
The InChIKey is KUFSZPVKONTOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.C5H10O2.C4H10N2/c1-18-13(17)12-2-6-15(7-3-12)10-11-16-8-4-14-5-9-16;1-5(2,3)7-4-6;1-2-6-4-3-5-1/h12,14H,2-11H2,1H3;4H,1-3H3;5-6H,1-4H2.
What are the key properties of tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine?
tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine has a molecular weight of 443.63 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 1-(2-piperazin-1-ylethyl)piperidine-4-carboxylate;piperazine is sourced from PubChem (CID 175303699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).