[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

C20H31NO6 — CID 5284460

IUPAC[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12
InChIInChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17-,20?/m1/s1
InChIKeyMVWPTZQHBOWRTF-OEQXRFFVSA-N
MW381.47 g/mol
LogP1.19
Rot. Bonds7

About [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 5284460) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID5284460
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESC/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12
InChIInChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17-,20?/m1/s1
InChIKeyMVWPTZQHBOWRTF-OEQXRFFVSA-N
XLogP1.19
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Monocrotaline
CID 9415
Seneciphylline
CID 5281750
Riddelline
CID 5281744
Senecionine
CID 5280906
Echimidine
CID 5281729
Lasiocarpine
CID 5281735
Retrorsine
CID 5281743
Isatidine
CID 76972338
(+)-Intermedine
CID 114843
Hydroxysenkirkine
CID 76957522
Usaramine
CID 5281756
(+)-Heliotrine
CID 906426

Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (CID 5284460) is [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)[C@H]12.
What is the InChIKey of [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is MVWPTZQHBOWRTF-OEQXRFFVSA-N. The full InChI is InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17-,20?/m1/s1.
What are the key properties of [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 381.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 5284460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).