phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate

C16H19NO2 — CID 11470875

IUPACphenyl 4-butan-2-yl-4H-pyridine-1-carboxylate
SMILESCCC(C)C1C=CN(C(=O)Oc2ccccc2)C=C1
InChIInChI=1S/C16H19NO2/c1-3-13(2)14-9-11-17(12-10-14)16(18)19-15-7-5-4-6-8-15/h4-14H,3H2,1-2H3
InChIKeyNGIMZUYUQYQVRW-UHFFFAOYSA-N
MW257.33 g/mol
LogP4.19
Rot. Bonds3

About phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate

phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate (PubChem CID 11470875) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-butan-2-yl-4H-pyridine-1-carboxylate
PubChem CID11470875
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namephenyl 4-butan-2-yl-4H-pyridine-1-carboxylate
SMILESCCC(C)C1C=CN(C(=O)Oc2ccccc2)C=C1
InChIInChI=1S/C16H19NO2/c1-3-13(2)14-9-11-17(12-10-14)16(18)19-15-7-5-4-6-8-15/h4-14H,3H2,1-2H3
InChIKeyNGIMZUYUQYQVRW-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The IUPAC name of phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate (CID 11470875) is phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate.
What is the SMILES notation for phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The canonical SMILES for phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate is CCC(C)C1C=CN(C(=O)Oc2ccccc2)C=C1.
What is the InChIKey of phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The InChIKey is NGIMZUYUQYQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-13(2)14-9-11-17(12-10-14)16(18)19-15-7-5-4-6-8-15/h4-14H,3H2,1-2H3.
What are the key properties of phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-butan-2-yl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 11470875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).