tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate

C17H25N2O3+ — CID 7127794

IUPACtert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH+](Cc2cccc(C=O)c2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,13H,7-10,12H2,1-3H3/p+1
InChIKeyYIKZZJRCKPEHGU-UHFFFAOYSA-O
MW305.40 g/mol
LogP1.13
Rot. Bonds3

About tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate

tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate (PubChem CID 7127794) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate
PubChem CID7127794
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Nametert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH+](Cc2cccc(C=O)c2)CC1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,13H,7-10,12H2,1-3H3/p+1
InChIKeyYIKZZJRCKPEHGU-UHFFFAOYSA-O
XLogP1.13
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
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CID 58277799
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CID 172648383
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
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CID 117045536
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 11304919
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 4-(6-formylquinolin-4-yl)piperazine-1-carboxylate
CID 58441664
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CID 86276713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate (CID 7127794) is tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate is CC(C)(C)OC(=O)N1CC[NH+](Cc2cccc(C=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is YIKZZJRCKPEHGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,13H,7-10,12H2,1-3H3/p+1.
What are the key properties of tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate?
tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-formylphenyl)methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7127794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).