tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate

C13H23NO3 — CID 10966668

IUPACtert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](CCC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-10-7-8-11(6-5-9-15)14(10)12(16)17-13(2,3)4/h9-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyPGJSOASFJZCKQU-GHMZBOCLSA-N
MW241.33 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 10966668) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID10966668
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](CCC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-10-7-8-11(6-5-9-15)14(10)12(16)17-13(2,3)4/h9-11H,5-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyPGJSOASFJZCKQU-GHMZBOCLSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.75
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 (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate (CID 10966668) is tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate is C[C@@H]1CC[C@@H](CCC=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is PGJSOASFJZCKQU-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10-7-8-11(6-5-9-15)14(10)12(16)17-13(2,3)4/h9-11H,5-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10966668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).