(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid

C21H30FNO6 — CID 166599176

IUPAC(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
SMILESCC(C)CCCC(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.O=CO
InChIInChI=1S/C20H28FNO4.CH2O2/c1-14(2)4-3-5-18(24)22-11-10-17(23)20(13-22,19(25)26)12-15-6-8-16(21)9-7-15;2-1-3/h6-9,14,17,23H,3-5,10-13H2,1-2H3,(H,25,26);1H,(H,2,3)/t17-,20+;/m0./s1
InChIKeyNSWNJEQHAULHSI-YFUYRHFLSA-N
MW411.47 g/mol
LogP2.56
Rot. Bonds7

About (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid (PubChem CID 166599176) has the molecular formula C21H30FNO6 and a molecular weight of 411.47 g/mol. Its IUPAC name is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
PubChem CID166599176
Molecular FormulaC21H30FNO6
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
SMILESCC(C)CCCC(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.O=CO
InChIInChI=1S/C20H28FNO4.CH2O2/c1-14(2)4-3-5-18(24)22-11-10-17(23)20(13-22,19(25)26)12-15-6-8-16(21)9-7-15;2-1-3/h6-9,14,17,23H,3-5,10-13H2,1-2H3,(H,25,26);1H,(H,2,3)/t17-,20+;/m0./s1
InChIKeyNSWNJEQHAULHSI-YFUYRHFLSA-N
XLogP2.56
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
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 (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid (CID 166599176) is (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid is CC(C)CCCC(=O)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.O=CO.
What is the InChIKey of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid?
The InChIKey is NSWNJEQHAULHSI-YFUYRHFLSA-N. The full InChI is InChI=1S/C20H28FNO4.CH2O2/c1-14(2)4-3-5-18(24)22-11-10-17(23)20(13-22,19(25)26)12-15-6-8-16(21)9-7-15;2-1-3/h6-9,14,17,23H,3-5,10-13H2,1-2H3,(H,25,26);1H,(H,2,3)/t17-,20+;/m0./s1.
What are the key properties of (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid?
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid has a molecular weight of 411.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 166599176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).