tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate

C17H32N2O3 — CID 123961444

IUPACtert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCN2CCCCC2)C1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)19-12-8-15(14-19)21-13-7-11-18-9-5-4-6-10-18/h15H,4-14H2,1-3H3
InChIKeyZMWFECBYOIHDQG-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate (PubChem CID 123961444) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate
PubChem CID123961444
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCCN2CCCCC2)C1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)19-12-8-15(14-19)21-13-7-11-18-9-5-4-6-10-18/h15H,4-14H2,1-3H3
InChIKeyZMWFECBYOIHDQG-UHFFFAOYSA-N
XLogP2.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate (CID 123961444) is tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCCN2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate?
The InChIKey is ZMWFECBYOIHDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-17(2,3)22-16(20)19-12-8-15(14-19)21-13-7-11-18-9-5-4-6-10-18/h15H,4-14H2,1-3H3.
What are the key properties of tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-piperidin-1-ylpropoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123961444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).