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

C13H23NO3 — CID 59536652

IUPACtert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(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-VUWPPUDQSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds3

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

tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate (PubChem CID 59536652) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
PubChem CID59536652
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(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-VUWPPUDQSA-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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Related Compounds

tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-[1-(methylamino)but-3-enyl]pyrrolidine-1-carboxylate
CID 107092236
tert-butyl (3S)-3-[(1R)-1-hydroxy-2-propan-2-yloxyethyl]pyrrolidine-1-carboxylate
CID 66859524
tert-butyl 3-(1-aminopent-4-enyl)pyrrolidine-1-carboxylate
CID 107092458
tert-butyl 3-[(E)-1-hydroxyhex-4-enyl]pyrrolidine-1-carboxylate
CID 146430695
tert-butyl 3-(1-fluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146486000
tert-butyl 3-(1-hydroxynonyl)pyrrolidine-1-carboxylate
CID 107092858
tert-butyl 3-(1-hydroxy-3-methylsulfanylpropyl)pyrrolidine-1-carboxylate
CID 66859760
(3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylic acid
CID 154064325
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[1-(ethylamino)pent-4-enyl]pyrrolidine-1-carboxylate
CID 107092460
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate (CID 59536652) is tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate is C=CCC(O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
The InChIKey is CFWSNJHACRJUNV-VUWPPUDQSA-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-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(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-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).