tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate

C13H23NO3 — CID 91342060

IUPACtert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C=CCO
InChIInChI=1S/C13H23NO3/c1-10-7-8-14(11(10)6-5-9-15)12(16)17-13(2,3)4/h5-6,10-11,15H,7-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyHAGVWPWMDDQQEO-WDEREUQCSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 91342060) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID91342060
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C=CCO
InChIInChI=1S/C13H23NO3/c1-10-7-8-14(11(10)6-5-9-15)12(16)17-13(2,3)4/h5-6,10-11,15H,7-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyHAGVWPWMDDQQEO-WDEREUQCSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 58525460
tert-butyl (2S,3S)-3-methyl-2-[(E)-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 88567853
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]piperidine-1-carboxylate
CID 11111484
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S,3S)-2-[3-(N-acetyl-2-bromo-5-fluoroanilino)prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
CID 91080767
tert-butyl (2S,3S)-2-[(E)-3-[acetyl-[[(1R)-4-bromo-1-[(1S)-1-fluoroethyl]cyclobut-2-en-1-yl]methyl]amino]prop-1-enyl]-3-methylpyrrolidine-1-carboxylate
CID 163781464
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate (CID 91342060) is tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C=CCO.
What is the InChIKey of tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is HAGVWPWMDDQQEO-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10-7-8-14(11(10)6-5-9-15)12(16)17-13(2,3)4/h5-6,10-11,15H,7-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(3-hydroxyprop-1-enyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91342060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).