tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate

C13H23NO3 — CID 90996176

IUPACtert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCOCC=C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-9-5-7-11(14)8-6-10-16-4/h6,8,11H,5,7,9-10H2,1-4H3/t11-/m0/s1
InChIKeyUXEOHOHTRLTJQG-NSHDSACASA-N
MW241.33 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 90996176) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate
PubChem CID90996176
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCOCC=C[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-9-5-7-11(14)8-6-10-16-4/h6,8,11H,5,7,9-10H2,1-4H3/t11-/m0/s1
InChIKeyUXEOHOHTRLTJQG-NSHDSACASA-N
XLogP2.59
TPSA38.77 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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Vinylpyrrolidine, N-BOC protected
CID 13905156
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
tert-butyl (2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 11075145
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11961917
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
Tert-butyl (R,E)-2-(3-ethoxy-3-oxoprop-1-EN-1-YL)pyrrolidine-1-carboxylate
CID 101115106
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 117939327
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 121483141
(S)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 121483143
(R)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 121483145

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate (CID 90996176) is tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate is COCC=C[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is UXEOHOHTRLTJQG-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-9-5-7-11(14)8-6-10-16-4/h6,8,11H,5,7,9-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-methoxyprop-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90996176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).