tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate

C16H29NO5 — CID 91337896

IUPACtert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCOC2CCCCO2)C1
InChIInChI=1S/C16H29NO5/c1-16(2,3)22-15(18)17-8-7-13(12-17)19-10-11-21-14-6-4-5-9-20-14/h13-14H,4-12H2,1-3H3
InChIKeyPJOITQJSPVPUSR-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 91337896) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
PubChem CID91337896
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nametert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCOC2CCCCO2)C1
InChIInChI=1S/C16H29NO5/c1-16(2,3)22-15(18)17-8-7-13(12-17)19-10-11-21-14-6-4-5-9-20-14/h13-14H,4-12H2,1-3H3
InChIKeyPJOITQJSPVPUSR-UHFFFAOYSA-N
XLogP2.56
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate (CID 91337896) is tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCOC2CCCCO2)C1.
What is the InChIKey of tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is PJOITQJSPVPUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-16(2,3)22-15(18)17-8-7-13(12-17)19-10-11-21-14-6-4-5-9-20-14/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91337896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).