(6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate

C13H19NO3 — CID 5352406

IUPAC(6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCC1=CCN2CC(O)CC12
InChIInChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-5-14-7-11(15)6-12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-
InChIKeyINLNQFFMTZLCNW-OQFOIZHKSA-N
MW237.30 g/mol
LogP0.87
Rot. Bonds3

About (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate

(6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate (PubChem CID 5352406) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate
PubChem CID5352406
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCC1=CCN2CC(O)CC12
InChIInChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-5-14-7-11(15)6-12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-
InChIKeyINLNQFFMTZLCNW-OQFOIZHKSA-N
XLogP0.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate (CID 5352406) is (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCC1=CCN2CC(O)CC12.
What is the InChIKey of (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate?
The InChIKey is INLNQFFMTZLCNW-OQFOIZHKSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-5-14-7-11(15)6-12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-.
What are the key properties of (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate?
(6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5352406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).