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

C13H21NO3 — CID 91749895

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate
SMILESC=C[C@@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C13H21NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h3,10-11,16H,1,4-9H2,2H3/t10-,11-,13+/m0/s1
InChIKeyJNRQYFRCQACATM-GMXVVIOVSA-N
MW239.31 g/mol
LogP0.95
Rot. Bonds4

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

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate (PubChem CID 91749895) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate
PubChem CID91749895
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate
SMILESC=C[C@@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C13H21NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h3,10-11,16H,1,4-9H2,2H3/t10-,11-,13+/m0/s1
InChIKeyJNRQYFRCQACATM-GMXVVIOVSA-N
XLogP0.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate
CID 91749896
[(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,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylpentanoate
CID 162994418
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-(2-methylpropyl)pentanoate
CID 5315247
1-O-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-benzyl-2-hydroxybutanedioate
CID 162963111
1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2S)-2-acetyloxy-2-propan-2-ylbutanedioate
CID 163026901
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanamine
CID 129361363
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
cis-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S,2R)-2-bromo-1-methylcyclopropane-1-carboxylate
CID 11875175

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate (CID 91749895) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate is C=C[C@@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate?
The InChIKey is JNRQYFRCQACATM-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h3,10-11,16H,1,4-9H2,2H3/t10-,11-,13+/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate has a molecular weight of 239.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-methylbut-3-enoate is sourced from PubChem (CID 91749895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).