tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate

C15H29N3O3 — CID 165436541

IUPACtert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)NCCCN)CC1
InChIInChI=1S/C15H29N3O3/c1-15(2,3)21-14(20)18-9-5-12(6-10-18)11-13(19)17-8-4-7-16/h12H,4-11,16H2,1-3H3,(H,17,19)
InChIKeyAGHHBZCKFLGRMR-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 165436541) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID165436541
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Nametert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)NCCCN)CC1
InChIInChI=1S/C15H29N3O3/c1-15(2,3)21-14(20)18-9-5-12(6-10-18)11-13(19)17-8-4-7-16/h12H,4-11,16H2,1-3H3,(H,17,19)
InChIKeyAGHHBZCKFLGRMR-UHFFFAOYSA-N
XLogP1.49
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
N-(3-aminopropyl)-2-cyclopentylacetamide
CID 24706958
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
CID 90841489
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate (CID 165436541) is tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)NCCCN)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is AGHHBZCKFLGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-15(2,3)21-14(20)18-9-5-12(6-10-18)11-13(19)17-8-4-7-16/h12H,4-11,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 299.42 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 165436541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).