tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

C15H25NO5 — CID 76753521

IUPACtert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC2CCCCO2)CC1C=O
InChIInChI=1S/C15H25NO5/c1-15(2,3)21-14(18)16-9-12(8-11(16)10-17)20-13-6-4-5-7-19-13/h10-13H,4-9H2,1-3H3
InChIKeyDPZIELAISCUWFU-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 76753521) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
PubChem CID76753521
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC2CCCCO2)CC1C=O
InChIInChI=1S/C15H25NO5/c1-15(2,3)21-14(18)16-9-12(8-11(16)10-17)20-13-6-4-5-7-19-13/h10-13H,4-9H2,1-3H3
InChIKeyDPZIELAISCUWFU-UHFFFAOYSA-N
XLogP2.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 76753521) is tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OC2CCCCO2)CC1C=O.
What is the InChIKey of tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is DPZIELAISCUWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-15(2,3)21-14(18)16-9-12(8-11(16)10-17)20-13-6-4-5-7-19-13/h10-13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?
tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 76753521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).