methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate

C13H23NO3 — CID 59659420

IUPACmethyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(O)CCN1C
InChIInChI=1S/C13H23NO3/c1-14-10-9-12(15)11(14)7-5-3-4-6-8-13(16)17-2/h3,5,11-12,15H,4,6-10H2,1-2H3/b5-3-
InChIKeyYAHGLAZGUNRIBD-HYXAFXHYSA-N
MW241.33 g/mol
LogP1.34
Rot. Bonds6

About methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate

methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate (PubChem CID 59659420) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate
PubChem CID59659420
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(O)CCN1C
InChIInChI=1S/C13H23NO3/c1-14-10-9-12(15)11(14)7-5-3-4-6-8-13(16)17-2/h3,5,11-12,15H,4,6-10H2,1-2H3/b5-3-
InChIKeyYAHGLAZGUNRIBD-HYXAFXHYSA-N
XLogP1.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate (CID 59659420) is methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate is COC(=O)CCC/C=C\CC1C(O)CCN1C.
What is the InChIKey of methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate?
The InChIKey is YAHGLAZGUNRIBD-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-14-10-9-12(15)11(14)7-5-3-4-6-8-13(16)17-2/h3,5,11-12,15H,4,6-10H2,1-2H3/b5-3-.
What are the key properties of methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate?
methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(3-hydroxy-1-methylpyrrolidin-2-yl)hept-5-enoate is sourced from PubChem (CID 59659420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).