[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate

C16H19NO2 — CID 933449

IUPAC[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate
SMILESC=C(C)[C@H]1CCC(C)=C1COC(=O)c1ccncc1
InChIInChI=1S/C16H19NO2/c1-11(2)14-5-4-12(3)15(14)10-19-16(18)13-6-8-17-9-7-13/h6-9,14H,1,4-5,10H2,2-3H3/t14-/m1/s1
InChIKeyXJRKWXZLAWTTGH-CQSZACIVSA-N
MW257.33 g/mol
LogP3.54
Rot. Bonds4

About [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate

[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate (PubChem CID 933449) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate
PubChem CID933449
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate
SMILESC=C(C)[C@H]1CCC(C)=C1COC(=O)c1ccncc1
InChIInChI=1S/C16H19NO2/c1-11(2)14-5-4-12(3)15(14)10-19-16(18)13-6-8-17-9-7-13/h6-9,14H,1,4-5,10H2,2-3H3/t14-/m1/s1
InChIKeyXJRKWXZLAWTTGH-CQSZACIVSA-N
XLogP3.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate?
The IUPAC name of [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate (CID 933449) is [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate.
What is the SMILES notation for [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate?
The canonical SMILES for [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate is C=C(C)[C@H]1CCC(C)=C1COC(=O)c1ccncc1.
What is the InChIKey of [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate?
The InChIKey is XJRKWXZLAWTTGH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11(2)14-5-4-12(3)15(14)10-19-16(18)13-6-8-17-9-7-13/h6-9,14H,1,4-5,10H2,2-3H3/t14-/m1/s1.
What are the key properties of [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate?
[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 933449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).