tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate

C12H24N2O3 — CID 51440055

IUPACtert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate
SMILESCOCCN[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14-7-5-10(9-14)13-6-8-16-4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyZBOLNVWIGGSZDE-JTQLQIEISA-N
MW244.33 g/mol
LogP1.23
Rot. Bonds4

About tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate (PubChem CID 51440055) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate
PubChem CID51440055
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate
SMILESCOCCN[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14-7-5-10(9-14)13-6-8-16-4/h10,13H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyZBOLNVWIGGSZDE-JTQLQIEISA-N
XLogP1.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.23
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 (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate (CID 51440055) is tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate is COCCN[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate?
The InChIKey is ZBOLNVWIGGSZDE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(2,3)17-11(15)14-7-5-10(9-14)13-6-8-16-4/h10,13H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methoxyethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 51440055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).