[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate

C17H19NO2 — CID 166439139

IUPAC[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccc(C(C)C)cc1)c1cccnc1
InChIInChI=1S/C17H19NO2/c1-12(2)14-6-8-15(9-7-14)17(20-13(3)19)16-5-4-10-18-11-16/h4-12,17H,1-3H3/t17-/m0/s1
InChIKeyOQNKEDLSXJSMEN-KRWDZBQOSA-N
MW269.34 g/mol
LogP3.86
Rot. Bonds4

About [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate

[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate (PubChem CID 166439139) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate.

Molecular Properties

Compound Name[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate
PubChem CID166439139
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccc(C(C)C)cc1)c1cccnc1
InChIInChI=1S/C17H19NO2/c1-12(2)14-6-8-15(9-7-14)17(20-13(3)19)16-5-4-10-18-11-16/h4-12,17H,1-3H3/t17-/m0/s1
InChIKeyOQNKEDLSXJSMEN-KRWDZBQOSA-N
XLogP3.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2,6-diethylphenyl)-pyridin-3-ylmethyl] acetate
CID 5236931
(2-methyl-3-oxo-1-pyridin-3-yl-3-triethylsilylpropyl) acetate
CID 122223702
benzhydryl acetate;hydrazine
CID 122610283
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
methane;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 177028413
3-oxo-2-pyridin-3-ylbutanamide
CID 166794153
ethane;methane;3-propan-2-ylpyridine;sulfane
CID 159647027
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
[[4-[(E)-2-methoxyethenyl]phenyl]-phenylmethyl] acetate
CID 19375123
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
(1R)-1-pyridin-3-ylethanamine;hydrochloride
CID 53487230

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate?
The IUPAC name of [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate (CID 166439139) is [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate.
What is the SMILES notation for [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate?
The canonical SMILES for [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate is CC(=O)O[C@@H](c1ccc(C(C)C)cc1)c1cccnc1.
What is the InChIKey of [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate?
The InChIKey is OQNKEDLSXJSMEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12(2)14-6-8-15(9-7-14)17(20-13(3)19)16-5-4-10-18-11-16/h4-12,17H,1-3H3/t17-/m0/s1.
What are the key properties of [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate?
[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate has a molecular weight of 269.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate is sourced from PubChem (CID 166439139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).