(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C19H26FNO4 — CID 135119662

IUPAC(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)CCCc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C19H26FNO4/c1-2-10-19(18(24)25)11-12-21(13-16(19)22)17(23)5-3-4-14-6-8-15(20)9-7-14/h6-9,16,22H,2-5,10-13H2,1H3,(H,24,25)/t16-,19+/m1/s1
InChIKeyBEMQYCWDIUGUER-APWZRJJASA-N
MW351.42 g/mol
LogP2.61
Rot. Bonds7

About (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135119662) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135119662
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)CCCc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C19H26FNO4/c1-2-10-19(18(24)25)11-12-21(13-16(19)22)17(23)5-3-4-14-6-8-15(20)9-7-14/h6-9,16,22H,2-5,10-13H2,1H3,(H,24,25)/t16-,19+/m1/s1
InChIKeyBEMQYCWDIUGUER-APWZRJJASA-N
XLogP2.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
(4aS,8aS)-7-[4-(4-fluorophenyl)butanoyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135108327
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 118791784
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135120772
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 157015807
4-(4-fluorophenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]butan-1-one
CID 97150225

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135119662) is (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)CCCc2ccc(F)cc2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is BEMQYCWDIUGUER-APWZRJJASA-N. The full InChI is InChI=1S/C19H26FNO4/c1-2-10-19(18(24)25)11-12-21(13-16(19)22)17(23)5-3-4-14-6-8-15(20)9-7-14/h6-9,16,22H,2-5,10-13H2,1H3,(H,24,25)/t16-,19+/m1/s1.
What are the key properties of (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135119662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).