tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate

C13H24N2O4 — CID 4021272

IUPACtert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOCCNC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-5-6-10(15)11(16)14-7-9-18-4/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyCHXIHWAJOGBHEQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 4021272) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID4021272
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOCCNC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-5-6-10(15)11(16)14-7-9-18-4/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyCHXIHWAJOGBHEQ-UHFFFAOYSA-N
XLogP1.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate (CID 4021272) is tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate is COCCNC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is CHXIHWAJOGBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-5-6-10(15)11(16)14-7-9-18-4/h10H,5-9H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 4021272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).