tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate

C13H26N2O3 — CID 25219681

IUPACtert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15-8-5-11(6-9-15)17-10-4-7-14/h11H,4-10,14H2,1-3H3
InChIKeyYGIWHMMPMLSJEC-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.75
Rot. Bonds4

About tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate

tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate (PubChem CID 25219681) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate
PubChem CID25219681
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15-8-5-11(6-9-15)17-10-4-7-14/h11H,4-10,14H2,1-3H3
InChIKeyYGIWHMMPMLSJEC-UHFFFAOYSA-N
XLogP1.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate (CID 25219681) is tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate?
The InChIKey is YGIWHMMPMLSJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(2,3)18-12(16)15-8-5-11(6-9-15)17-10-4-7-14/h11H,4-10,14H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate?
tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminopropoxy)piperidine-1-carboxylate is sourced from PubChem (CID 25219681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).