tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate

C10H18NO3+ — CID 90990171

IUPACtert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C=O)CCCC1
InChIInChI=1S/C10H18NO3/c1-10(2,3)14-9(13)11(8-12)6-4-5-7-11/h8H,4-7H2,1-3H3/q+1
InChIKeyPPFXXOUSGDNWJM-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate

tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate (PubChem CID 90990171) has the molecular formula C10H18NO3+ and a molecular weight of 200.26 g/mol. Its IUPAC name is tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate
PubChem CID90990171
Molecular FormulaC10H18NO3+
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Nametert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C=O)CCCC1
InChIInChI=1S/C10H18NO3/c1-10(2,3)14-9(13)11(8-12)6-4-5-7-11/h8H,4-7H2,1-3H3/q+1
InChIKeyPPFXXOUSGDNWJM-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate (CID 90990171) is tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C=O)CCCC1.
What is the InChIKey of tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is PPFXXOUSGDNWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO3/c1-10(2,3)14-9(13)11(8-12)6-4-5-7-11/h8H,4-7H2,1-3H3/q+1.
What are the key properties of tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate?
tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-formylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 90990171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).