[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

C13H21NO3 — CID 138976609

IUPAC[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@@H]12
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1
InChIKeyLVZCTOQMFLAKLI-JTPMTOLCSA-N
MW239.31 g/mol
LogP0.95
Rot. Bonds3

About [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate

[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 138976609) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID138976609
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@@H]12
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1
InChIKeyLVZCTOQMFLAKLI-JTPMTOLCSA-N
XLogP0.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(1S,2S,8R)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 11457819
[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate
CID 6428022
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoate
CID 91749900
[(1R,2S,4S,9S,10R)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate
CID 162938318
[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 162953448
(6R,7S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 11401041
trans-(1S,2S)-2-[3-(methoxymethyl)piperidin-1-yl]cyclohexan-1-ol
CID 106588237
methyl 1-(2-hydroxycyclopentyl)piperidine-3-carboxylate
CID 115537096
(8-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)urea
CID 143932241
1-(2-hydroxycyclopentyl)piperidine-3-carboxamide
CID 60712103
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
[(6R)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 143932207

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate (CID 138976609) is [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@@H]12.
What is the InChIKey of [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is LVZCTOQMFLAKLI-JTPMTOLCSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1.
What are the key properties of [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate?
[(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8S)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 138976609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).