ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate

C18H21NO3 — CID 174402610

IUPACethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cnccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H21NO3/c1-4-22-18(20)11-13(2)17-12-19-10-9-16(17)14-5-7-15(21-3)8-6-14/h5-10,12-13H,4,11H2,1-3H3/t13-/m0/s1
InChIKeyLDOHNVSZUPQJGJ-ZDUSSCGKSA-N
MW299.37 g/mol
LogP3.81
Rot. Bonds6

About ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate

ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate (PubChem CID 174402610) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate
PubChem CID174402610
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Nameethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cnccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H21NO3/c1-4-22-18(20)11-13(2)17-12-19-10-9-16(17)14-5-7-15(21-3)8-6-14/h5-10,12-13H,4,11H2,1-3H3/t13-/m0/s1
InChIKeyLDOHNVSZUPQJGJ-ZDUSSCGKSA-N
XLogP3.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
CID 158327791
ethyl 2-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetate
CID 25247878
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
trimethoxy-[1-(4-pyridin-4-yl-3-pyridinyl)propyl]silane;dihydrobromide
CID 173313432
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
ethyl 4-(3-hydroxy-4-pyridinyl)benzoate
CID 58941031

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate?
The IUPAC name of ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate (CID 174402610) is ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate is CCOC(=O)C[C@H](C)c1cnccc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate?
The InChIKey is LDOHNVSZUPQJGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-22-18(20)11-13(2)17-12-19-10-9-16(17)14-5-7-15(21-3)8-6-14/h5-10,12-13H,4,11H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate?
ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate has a molecular weight of 299.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate is sourced from PubChem (CID 174402610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).