tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate

C18H31NO5 — CID 123183858

IUPACtert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCCCCC(OC=O)C1CC(C(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-7-8-9-15(23-11-20)14-10-13(12(2)3)16(21)19(14)17(22)24-18(4,5)6/h11-15H,7-10H2,1-6H3
InChIKeyLLTOAANHAWQETE-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 123183858) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID123183858
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate
SMILESCCCCC(OC=O)C1CC(C(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-7-8-9-15(23-11-20)14-10-13(12(2)3)16(21)19(14)17(22)24-18(4,5)6/h11-15H,7-10H2,1-6H3
InChIKeyLLTOAANHAWQETE-UHFFFAOYSA-N
XLogP3.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.53
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 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate (CID 123183858) is tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate is CCCCC(OC=O)C1CC(C(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is LLTOAANHAWQETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-7-8-9-15(23-11-20)14-10-13(12(2)3)16(21)19(14)17(22)24-18(4,5)6/h11-15H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-formyloxypentyl)-2-oxo-3-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123183858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).