[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

C20H31NO7 — CID 6440495

IUPAC[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12
InChIInChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+
InChIKeyMTHHNSCIBYQVSB-AWNIVKPZSA-N
MW397.47 g/mol
LogP1.20
Rot. Bonds7

About [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 6440495) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID6440495
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12
InChIInChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+
InChIKeyMTHHNSCIBYQVSB-AWNIVKPZSA-N
XLogP1.20
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.20
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-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

Frequently Asked Questions

What is the IUPAC name of [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (CID 6440495) is [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is C/C=C(\C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12.
What is the InChIKey of [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is MTHHNSCIBYQVSB-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+.
What are the key properties of [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 397.47 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 6440495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).