tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate

C12H21NO3 — CID 118989094

IUPACtert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C)C1C=O
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-12(4,5)9(13)8-14/h8-9H,6-7H2,1-5H3
InChIKeyJIFWBGWFDJMEGF-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 118989094) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID118989094
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C)C1C=O
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-12(4,5)9(13)8-14/h8-9H,6-7H2,1-5H3
InChIKeyJIFWBGWFDJMEGF-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate (CID 118989094) is tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C)C1C=O.
What is the InChIKey of tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is JIFWBGWFDJMEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-12(4,5)9(13)8-14/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118989094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).