tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate

C18H34N2O3 — CID 103723939

IUPACtert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
SMILESC=COCCCNC(C)CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-6-22-13-9-11-19-15(2)14-16-10-7-8-12-20(16)17(21)23-18(3,4)5/h6,15-16,19H,1,7-14H2,2-5H3
InChIKeyIMYFTZRWIHIIPM-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.69
Rot. Bonds8

About tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate

tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate (PubChem CID 103723939) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
PubChem CID103723939
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
SMILESC=COCCCNC(C)CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-6-22-13-9-11-19-15(2)14-16-10-7-8-12-20(16)17(21)23-18(3,4)5/h6,15-16,19H,1,7-14H2,2-5H3
InChIKeyIMYFTZRWIHIIPM-UHFFFAOYSA-N
XLogP3.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
CID 103723964
tert-butyl 3-[2-(3-ethenoxypropylamino)propyl]morpholine-4-carboxylate
CID 104855238
tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
CID 106220705
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-[2-[[(E)-pent-3-enyl]amino]propyl]piperidine-1-carboxylate
CID 104861282
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
CID 79537473
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
CID 79537441
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate (CID 103723939) is tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate is C=COCCCNC(C)CC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate?
The InChIKey is IMYFTZRWIHIIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-6-22-13-9-11-19-15(2)14-16-10-7-8-12-20(16)17(21)23-18(3,4)5/h6,15-16,19H,1,7-14H2,2-5H3.
What are the key properties of tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 103723939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).