pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate

C16H17NO3 — CID 154617676

IUPACpyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
SMILESO=C(CC(O)Cc1ccccc1)OCc1ccncc1
InChIInChI=1S/C16H17NO3/c18-15(10-13-4-2-1-3-5-13)11-16(19)20-12-14-6-8-17-9-7-14/h1-9,15,18H,10-12H2
InChIKeyZVXHPCCGAOZRQJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.12
Rot. Bonds6

About pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate

pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate (PubChem CID 154617676) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
PubChem CID154617676
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namepyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate
SMILESO=C(CC(O)Cc1ccccc1)OCc1ccncc1
InChIInChI=1S/C16H17NO3/c18-15(10-13-4-2-1-3-5-13)11-16(19)20-12-14-6-8-17-9-7-14/h1-9,15,18H,10-12H2
InChIKeyZVXHPCCGAOZRQJ-UHFFFAOYSA-N
XLogP2.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 3-hydroxybutanoate
CID 562226
3-O-[[3-[[3-oxo-3-(pyridin-4-ylmethoxy)propanoyl]oxymethyl]phenyl]methyl] 1-O-(pyridin-4-ylmethyl) propanedioate
CID 135011769
pyridin-4-ylmethyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-5-[[(2S)-2-amino-3-methylbutanoyl]-(pyridin-4-ylmethoxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57242588
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate?
The IUPAC name of pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate (CID 154617676) is pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate.
What is the SMILES notation for pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate?
The canonical SMILES for pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate is O=C(CC(O)Cc1ccccc1)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate?
The InChIKey is ZVXHPCCGAOZRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15(10-13-4-2-1-3-5-13)11-16(19)20-12-14-6-8-17-9-7-14/h1-9,15,18H,10-12H2.
What are the key properties of pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate?
pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate has a molecular weight of 271.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 3-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 154617676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).