tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate

C13H21NO3 — CID 101001373

IUPACtert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
SMILESC#CC[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4/h1,10-11,15H,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyGWCBOKMUHCIQRB-QWRGUYRKSA-N
MW239.31 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate (PubChem CID 101001373) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
PubChem CID101001373
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate
SMILESC#CC[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4/h1,10-11,15H,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyGWCBOKMUHCIQRB-QWRGUYRKSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 2-(1,2-dihydroxyethyl)piperidine-1-carboxylate
CID 75952896
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl (2S)-2-[(1R)-1,3-dihydroxypropyl]piperidine-1-carboxylate
CID 97173185
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl 2-(2-azido-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537767
tert-butyl 2-(1-hydroxy-2,2-dimethylpropyl)piperidine-1-carboxylate
CID 102537940
tert-butyl 2-(2-azido-1-hydroxyethyl)piperidine-1-carboxylate
CID 102537768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate (CID 101001373) is tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate is C#CC[C@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is GWCBOKMUHCIQRB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-11(15)10-8-6-9-14(10)12(16)17-13(2,3)4/h1,10-11,15H,6-9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-hydroxybut-3-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101001373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).