prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate

C12H19NO4 — CID 139617233

IUPACprop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1/C=C/COC
InChIInChI=1S/C12H19NO4/c1-3-6-17-12(15)13-9-11(14)8-10(13)5-4-7-16-2/h3-5,10-11,14H,1,6-9H2,2H3/b5-4+/t10-,11-/m1/s1
InChIKeyWXHNXEGWOYFRQK-XKFHPXPTSA-N
MW241.29 g/mol
LogP0.95
Rot. Bonds5

About prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 139617233) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID139617233
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameprop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1/C=C/COC
InChIInChI=1S/C12H19NO4/c1-3-6-17-12(15)13-9-11(14)8-10(13)5-4-7-16-2/h3-5,10-11,14H,1,6-9H2,2H3/b5-4+/t10-,11-/m1/s1
InChIKeyWXHNXEGWOYFRQK-XKFHPXPTSA-N
XLogP0.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fuzanin F
CID 46868060
tert-butyl N-[(1R,4R)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 10977532
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 11096697
prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-(prop-2-enoxycarbonylamino)prop-1-enyl]pyrrolidine-1-carboxylate
CID 10662726
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-hydroxyprop-1-enyl)pyrrolidine-1-carboxylate
CID 56981485
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-hydroxy-2-methylprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993148
(2S,4R)-1-allyloxycarbonyl-4-hydroxy-2-(2-methyl-3-oxo-1-butenyl)pyrrolidine
CID 57026776
tert-butyl (2S,4R)-2-(3-ethoxy-3-oxoprop-1-enyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57162199
(2S,4S)-1-allyloxycarbonyl-4-hydroxy-2-(2-methyl-3-oxo-1-butenyl)pyrrolidine
CID 57287692
prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791043
prop-2-enyl (2S,4S)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791344
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 67808525

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 139617233) is prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O)C[C@H]1/C=C/COC.
What is the InChIKey of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is WXHNXEGWOYFRQK-XKFHPXPTSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-6-17-12(15)13-9-11(14)8-10(13)5-4-7-16-2/h3-5,10-11,14H,1,6-9H2,2H3/b5-4+/t10-,11-/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139617233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).