3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal

C21H30FNO3 — CID 87723095

IUPAC3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal
SMILESCCC(=O)[C@H]1CNC[C@@](CCC=O)(CCOC)C1c1cccc(F)c1C
InChIInChI=1S/C21H30FNO3/c1-4-19(25)17-13-23-14-21(9-6-11-24,10-12-26-3)20(17)16-7-5-8-18(22)15(16)2/h5,7-8,11,17,20,23H,4,6,9-10,12-14H2,1-3H3/t17-,20?,21-/m1/s1
InChIKeyALGHCJXHLDQJGK-UBCDJDFNSA-N
MW363.47 g/mol
LogP3.42
Rot. Bonds9

About 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal

3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal (PubChem CID 87723095) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal.

Molecular Properties

Compound Name3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal
PubChem CID87723095
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal
SMILESCCC(=O)[C@H]1CNC[C@@](CCC=O)(CCOC)C1c1cccc(F)c1C
InChIInChI=1S/C21H30FNO3/c1-4-19(25)17-13-23-14-21(9-6-11-24,10-12-26-3)20(17)16-7-5-8-18(22)15(16)2/h5,7-8,11,17,20,23H,4,6,9-10,12-14H2,1-3H3/t17-,20?,21-/m1/s1
InChIKeyALGHCJXHLDQJGK-UBCDJDFNSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal?
The IUPAC name of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal (CID 87723095) is 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal.
What is the SMILES notation for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal?
The canonical SMILES for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal is CCC(=O)[C@H]1CNC[C@@](CCC=O)(CCOC)C1c1cccc(F)c1C.
What is the InChIKey of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal?
The InChIKey is ALGHCJXHLDQJGK-UBCDJDFNSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-4-19(25)17-13-23-14-21(9-6-11-24,10-12-26-3)20(17)16-7-5-8-18(22)15(16)2/h5,7-8,11,17,20,23H,4,6,9-10,12-14H2,1-3H3/t17-,20?,21-/m1/s1.
What are the key properties of 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal?
3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal has a molecular weight of 363.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal is sourced from PubChem (CID 87723095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).