tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate

C13H26N2O2 — CID 69386399

IUPACtert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCN)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-7-11(10-15)6-4-5-8-14/h11H,4-10,14H2,1-3H3
InChIKeyBMRCCSNPULOUQA-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate (PubChem CID 69386399) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate
PubChem CID69386399
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nametert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCN)C1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-7-11(10-15)6-4-5-8-14/h11H,4-10,14H2,1-3H3
InChIKeyBMRCCSNPULOUQA-UHFFFAOYSA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-aminobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate (CID 69386399) is tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCN)C1.
What is the InChIKey of tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate?
The InChIKey is BMRCCSNPULOUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-7-11(10-15)6-4-5-8-14/h11H,4-10,14H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).