tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate

C13H23NO3 — CID 58104609

IUPACtert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-5-6-11(15)10-7-8-14(9-10)12(16)17-13(2,3)4/h5,10-11,15H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyCFWSNJHACRJUNV-QWRGUYRKSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 58104609) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
PubChem CID58104609
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
SMILESC=CC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-5-6-11(15)10-7-8-14(9-10)12(16)17-13(2,3)4/h5,10-11,15H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyCFWSNJHACRJUNV-QWRGUYRKSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate (CID 58104609) is tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate is C=CC[C@H](O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is CFWSNJHACRJUNV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-11(15)10-7-8-14(9-10)12(16)17-13(2,3)4/h5,10-11,15H,1,6-9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-hydroxybut-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58104609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).