3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C21H27NO2 — CID 124528117

IUPAC3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OCCCc2cccnc2)cc1
InChIInChI=1S/C21H27NO2/c1-16(2)14-18-8-10-20(11-9-18)17(3)21(23)24-13-5-7-19-6-4-12-22-15-19/h4,6,8-12,15-17H,5,7,13-14H2,1-3H3/t17-/m0/s1
InChIKeyWMMFROBWCNGSLE-KRWDZBQOSA-N
MW325.45 g/mol
LogP4.56
Rot. Bonds8

About 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 124528117) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID124528117
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OCCCc2cccnc2)cc1
InChIInChI=1S/C21H27NO2/c1-16(2)14-18-8-10-20(11-9-18)17(3)21(23)24-13-5-7-19-6-4-12-22-15-19/h4,6,8-12,15-17H,5,7,13-14H2,1-3H3/t17-/m0/s1
InChIKeyWMMFROBWCNGSLE-KRWDZBQOSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate 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

3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
1-[4-(2-methylpropyl)phenyl]-2-pyridin-3-ylethanol
CID 104735785
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
2-(pyridine-3-carbonylamino)butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11280516
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
1-[4-(2-methylpropyl)phenyl]-N-(2-pyridin-3-ylethyl)ethanamine
CID 60896080
4-diphenylsilylbutyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate;silane
CID 175830733
iodobenzene;4-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]butanoic acid
CID 122509645

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 124528117) is 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc([C@H](C)C(=O)OCCCc2cccnc2)cc1.
What is the InChIKey of 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is WMMFROBWCNGSLE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16(2)14-18-8-10-20(11-9-18)17(3)21(23)24-13-5-7-19-6-4-12-22-15-19/h4,6,8-12,15-17H,5,7,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 325.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 124528117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).