tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate

C10H19NO2 — CID 20676400

IUPACtert-butyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-10(2,3)13-9(12)8-6-5-7-11(8)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyZSIBQHJMGLGWKG-QMMMGPOBSA-N
MW185.27 g/mol
LogP1.42
Rot. Bonds1

About tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 20676400) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID20676400
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nametert-butyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-10(2,3)13-9(12)8-6-5-7-11(8)4/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyZSIBQHJMGLGWKG-QMMMGPOBSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate (CID 20676400) is tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate is CN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is ZSIBQHJMGLGWKG-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)8-6-5-7-11(8)4/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 20676400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).